REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gls_1_H DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWKGI NESDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPGYEAPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDKNLYDLP DATA SEQUENCE PEEAKEIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.545 174.600 -0.092 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 A N 1.213 123.841 122.820 -0.319 0.000 1.872 2 A HA 0.097 4.411 4.320 -0.009 0.000 0.214 2 A C 1.802 179.144 177.584 -0.403 0.000 1.187 2 A CA 1.758 53.320 52.037 -0.791 0.000 0.614 2 A CB -1.246 17.113 19.000 -1.069 0.000 0.826 2 A HN 0.812 nan 8.150 nan 0.000 0.442 3 E N -0.215 119.854 120.200 -0.218 0.000 2.136 3 E HA -0.287 4.058 4.350 -0.009 0.000 0.202 3 E C 1.726 178.290 176.600 -0.060 0.000 1.019 3 E CA 1.987 58.328 56.400 -0.098 0.000 0.819 3 E CB -0.680 28.996 29.700 -0.039 0.000 0.739 3 E HN 0.856 nan 8.360 nan 0.000 0.458 4 H N 0.513 119.507 119.070 -0.127 0.000 2.267 4 H HA -0.046 4.504 4.556 -0.009 0.000 0.302 4 H C 2.222 177.511 175.328 -0.064 0.000 1.056 4 H CA 1.962 57.961 56.048 -0.081 0.000 1.269 4 H CB -0.611 29.110 29.762 -0.068 0.000 1.385 4 H HN -0.061 nan 8.280 nan 0.000 0.501 5 V N 0.955 120.779 119.914 -0.150 0.000 2.257 5 V HA -0.370 3.744 4.120 -0.009 0.000 0.257 5 V C 2.807 178.798 176.094 -0.171 0.000 1.077 5 V CA 2.002 64.219 62.300 -0.139 0.000 1.063 5 V CB -0.884 30.874 31.823 -0.108 0.000 0.664 5 V HN 0.433 nan 8.190 nan 0.000 0.450 6 L N 0.291 121.409 121.223 -0.175 0.000 1.997 6 L HA -0.294 4.040 4.340 -0.009 0.000 0.227 6 L C 2.829 179.631 176.870 -0.113 0.000 1.087 6 L CA 3.236 58.012 54.840 -0.107 0.000 0.797 6 L CB -1.920 40.067 42.059 -0.120 0.000 0.902 6 L HN 0.794 nan 8.230 nan 0.000 0.441 7 T N -2.381 112.064 114.554 -0.181 0.000 2.502 7 T HA -0.378 3.966 4.350 -0.009 0.000 0.258 7 T C 1.908 176.518 174.700 -0.150 0.000 1.146 7 T CA 2.210 64.214 62.100 -0.160 0.000 1.208 7 T CB -0.666 68.126 68.868 -0.126 0.000 0.864 7 T HN 0.284 nan 8.240 nan 0.000 0.402 8 M N 0.101 119.547 119.600 -0.257 0.000 2.211 8 M HA -0.218 4.256 4.480 -0.009 0.000 0.244 8 M C 2.090 178.436 176.300 0.078 0.000 1.077 8 M CA 2.041 57.296 55.300 -0.074 0.000 1.053 8 M CB -0.518 31.998 32.600 -0.140 0.000 1.347 8 M HN 0.352 nan 8.290 nan 0.000 0.395 9 L N 0.516 121.742 121.223 0.005 0.000 2.079 9 L HA -0.257 4.078 4.340 -0.009 0.000 0.210 9 L C 2.009 178.897 176.870 0.030 0.000 1.081 9 L CA 1.954 56.815 54.840 0.036 0.000 0.752 9 L CB -1.184 40.894 42.059 0.031 0.000 0.896 9 L HN 0.492 nan 8.230 nan 0.000 0.433 10 N N -1.566 117.130 118.700 -0.007 0.000 2.432 10 N HA -0.101 4.634 4.740 -0.009 0.000 0.174 10 N C 1.607 177.081 175.510 -0.059 0.000 1.037 10 N CA 0.204 53.240 53.050 -0.024 0.000 0.892 10 N CB 0.067 38.536 38.487 -0.030 0.000 1.049 10 N HN 0.140 nan 8.380 nan 0.000 0.442 11 E N 1.445 121.589 120.200 -0.095 0.000 2.136 11 E HA -0.189 4.155 4.350 -0.009 0.000 0.202 11 E C 1.172 177.540 176.600 -0.387 0.000 1.019 11 E CA 1.570 57.809 56.400 -0.267 0.000 0.819 11 E CB -0.215 29.303 29.700 -0.302 0.000 0.739 11 E HN 0.577 nan 8.360 nan 0.000 0.458 12 H N -2.453 116.600 119.070 -0.029 0.000 2.827 12 H HA 0.213 4.763 4.556 -0.009 0.000 0.269 12 H C 0.734 176.050 175.328 -0.020 0.000 1.031 12 H CA 0.622 56.658 56.048 -0.021 0.000 1.202 12 H CB 1.273 31.024 29.762 -0.018 0.000 1.511 12 H HN -0.028 nan 8.280 nan 0.000 0.517 13 E N -0.085 120.153 120.200 0.064 0.000 3.859 13 E HA -0.220 4.124 4.350 -0.009 0.000 0.180 13 E C 0.369 176.981 176.600 0.020 0.000 1.098 13 E CA 1.348 57.765 56.400 0.028 0.000 2.483 13 E CB -1.114 28.604 29.700 0.030 0.000 1.694 13 E HN 0.219 nan 8.360 nan 0.000 0.488 14 V N 0.926 120.858 119.914 0.029 0.000 3.855 14 V HA -0.002 4.112 4.120 -0.009 0.000 0.547 14 V C -1.019 175.032 176.094 -0.072 0.000 0.694 14 V CA 1.844 64.143 62.300 -0.002 0.000 2.115 14 V CB 0.148 31.986 31.823 0.026 0.000 2.500 14 V HN 0.899 nan 8.190 nan 0.000 0.522 15 K N 4.413 124.728 120.400 -0.141 0.000 2.578 15 K HA 0.718 5.032 4.320 -0.009 0.000 0.269 15 K C -0.528 175.925 176.600 -0.246 0.000 0.941 15 K CA -0.094 55.948 56.287 -0.409 0.000 0.847 15 K CB 0.747 32.740 32.500 -0.845 0.000 1.397 15 K HN 1.897 nan 8.250 nan 0.000 0.422 16 F N -1.167 118.788 119.950 0.008 0.000 2.183 16 F HA -0.198 4.323 4.527 -0.009 0.000 0.318 16 F C -0.515 175.313 175.800 0.046 0.000 1.287 16 F CA -0.503 57.523 58.000 0.044 0.000 0.912 16 F CB -0.493 38.626 39.000 0.198 0.000 4.135 16 F HN 0.458 nan 8.300 nan 0.000 0.138 17 V N 2.751 122.816 119.914 0.252 0.000 2.739 17 V HA 0.508 4.623 4.120 -0.009 0.000 0.293 17 V C -0.993 175.188 176.094 0.144 0.000 1.199 17 V CA 0.483 62.920 62.300 0.227 0.000 0.931 17 V CB 1.548 33.510 31.823 0.231 0.000 1.052 17 V HN 1.082 nan 8.190 nan 0.000 0.441 18 D N 5.377 125.650 120.400 -0.212 0.000 2.192 18 D HA -0.015 4.619 4.640 -0.009 0.000 0.054 18 D C 0.330 175.919 176.300 -1.184 0.000 1.440 18 D CA 0.350 53.568 54.000 -1.304 0.000 1.003 18 D CB -0.058 40.220 40.800 -0.869 0.000 2.941 18 D HN 1.392 nan 8.370 nan 0.000 0.201 19 L N 3.256 124.049 121.223 -0.716 0.000 3.819 19 L HA 0.022 4.356 4.340 -0.009 0.000 0.439 19 L C 0.160 176.818 176.870 -0.353 0.000 0.914 19 L CA 1.180 55.749 54.840 -0.450 0.000 0.756 19 L CB -0.908 40.941 42.059 -0.350 0.000 1.225 19 L HN 0.760 nan 8.230 nan 0.000 0.806 20 R N 3.397 123.816 120.500 -0.136 0.000 1.002 20 R HA -0.157 4.177 4.340 -0.009 0.000 0.430 20 R C -0.819 175.597 176.300 0.193 0.000 1.355 20 R CA 1.044 57.124 56.100 -0.034 0.000 1.047 20 R CB -1.324 28.845 30.300 -0.219 0.000 3.187 20 R HN 0.887 nan 8.270 nan 0.000 0.514 21 F N -0.674 119.273 119.950 -0.006 0.000 1.897 21 F HA 0.000 4.522 4.527 -0.009 0.000 0.235 21 F C 0.816 176.595 175.800 -0.036 0.000 1.286 21 F CA 0.028 58.014 58.000 -0.023 0.000 1.175 21 F CB 0.210 39.201 39.000 -0.015 0.000 2.109 21 F HN 0.542 nan 8.300 nan 0.000 0.103 22 T N 1.456 116.094 114.554 0.139 0.000 2.652 22 T HA 0.371 4.716 4.350 -0.009 0.000 0.319 22 T C -1.363 173.393 174.700 0.093 0.000 1.029 22 T CA 0.318 62.440 62.100 0.035 0.000 0.990 22 T CB 0.497 69.358 68.868 -0.011 0.000 1.098 22 T HN 0.459 nan 8.240 nan 0.000 0.520 23 D N -1.059 119.400 120.400 0.098 0.000 2.414 23 D HA 0.130 4.765 4.640 -0.009 0.000 0.187 23 D C -0.428 175.944 176.300 0.121 0.000 1.255 23 D CA -0.634 53.439 54.000 0.121 0.000 0.825 23 D CB -0.656 40.230 40.800 0.144 0.000 1.912 23 D HN 0.423 nan 8.370 nan 0.000 0.530 24 T N 1.565 116.178 114.554 0.098 0.000 2.636 24 T HA -0.040 4.305 4.350 -0.009 0.000 0.348 24 T C 1.554 176.318 174.700 0.107 0.000 1.076 24 T CA -0.345 61.809 62.100 0.090 0.000 1.064 24 T CB 0.645 69.555 68.868 0.071 0.000 0.995 24 T HN 0.318 nan 8.240 nan 0.000 0.547 25 K N 0.798 121.260 120.400 0.103 0.000 2.281 25 K HA -0.063 4.251 4.320 -0.009 0.000 0.203 25 K C 2.134 178.836 176.600 0.169 0.000 1.046 25 K CA 1.420 57.800 56.287 0.155 0.000 0.938 25 K CB -1.004 31.595 32.500 0.166 0.000 0.737 25 K HN 0.776 nan 8.250 nan 0.000 0.458 26 G N -0.143 108.725 108.800 0.113 0.000 2.664 26 G HA2 0.035 3.990 3.960 -0.009 0.000 0.216 26 G HA3 0.035 3.990 3.960 -0.009 0.000 0.216 26 G C 0.043 174.984 174.900 0.068 0.000 1.243 26 G CA 0.072 45.227 45.100 0.093 0.000 0.859 26 G HN 0.097 nan 8.290 nan 0.000 0.574 27 K N -0.459 119.977 120.400 0.061 0.000 2.774 27 K HA 0.129 4.444 4.320 -0.009 0.000 0.283 27 K C -1.243 175.392 176.600 0.060 0.000 1.050 27 K CA -0.718 55.596 56.287 0.045 0.000 0.872 27 K CB 1.887 34.406 32.500 0.031 0.000 1.434 27 K HN 0.326 nan 8.250 nan 0.000 0.372 28 E N 1.830 122.068 120.200 0.064 0.000 2.168 28 E HA -0.250 4.094 4.350 -0.009 0.000 0.366 28 E C -1.122 175.514 176.600 0.060 0.000 0.676 28 E CA 1.528 57.973 56.400 0.075 0.000 1.332 28 E CB 0.324 30.080 29.700 0.093 0.000 0.549 28 E HN 0.316 nan 8.360 nan 0.000 0.403 29 Q N 1.424 121.262 119.800 0.063 0.000 2.522 29 Q HA 0.401 4.736 4.340 -0.009 0.000 0.285 29 Q C -1.191 174.843 176.000 0.057 0.000 0.982 29 Q CA -0.644 55.164 55.803 0.008 0.000 0.805 29 Q CB 1.968 30.716 28.738 0.017 0.000 1.457 29 Q HN 0.814 nan 8.270 nan 0.000 0.394 30 H N -2.442 116.621 119.070 -0.012 0.000 2.990 30 H HA 0.871 5.421 4.556 -0.010 0.000 0.343 30 H C -1.489 173.786 175.328 -0.088 0.000 1.270 30 H CA -0.887 55.084 56.048 -0.128 0.000 1.118 30 H CB 1.073 30.627 29.762 -0.347 0.000 1.861 30 H HN 0.303 nan 8.280 nan 0.000 0.544 31 V N 0.803 120.846 119.914 0.215 0.000 3.012 31 V HA 0.529 4.643 4.120 -0.009 0.000 0.307 31 V C -0.662 175.439 176.094 0.010 0.000 1.166 31 V CA -0.653 61.785 62.300 0.231 0.000 0.974 31 V CB 2.404 34.374 31.823 0.245 0.000 1.040 31 V HN 1.068 nan 8.190 nan 0.000 0.428 32 T N 4.987 119.535 114.554 -0.009 0.000 2.797 32 T HA 0.630 4.974 4.350 -0.009 0.000 0.279 32 T C -0.649 174.069 174.700 0.030 0.000 0.991 32 T CA -0.376 61.675 62.100 -0.081 0.000 0.979 32 T CB 1.335 70.061 68.868 -0.236 0.000 0.943 32 T HN 0.286 nan 8.240 nan 0.000 0.444 33 I N 4.740 125.371 120.570 0.101 0.000 2.404 33 I HA 0.385 4.549 4.170 -0.009 0.000 0.293 33 I C -2.284 173.881 176.117 0.081 0.000 0.992 33 I CA -3.109 58.227 61.300 0.060 0.000 1.149 33 I CB 1.985 39.998 38.000 0.021 0.000 1.315 33 I HN 0.326 nan 8.210 nan 0.000 0.446 34 P HA 0.055 nan 4.420 nan 0.000 0.266 34 P C 0.545 177.663 177.300 -0.303 0.000 1.195 34 P CA -0.017 63.005 63.100 -0.130 0.000 0.768 34 P CB 0.622 32.079 31.700 -0.406 0.000 0.838 35 A N 3.846 126.491 122.820 -0.292 0.000 1.915 35 A HA -0.287 4.028 4.320 -0.009 0.000 0.220 35 A C 1.513 179.017 177.584 -0.134 0.000 1.198 35 A CA 2.317 54.245 52.037 -0.182 0.000 0.647 35 A CB -2.047 16.848 19.000 -0.174 0.000 0.825 35 A HN 0.808 nan 8.150 nan 0.000 0.456 36 H N -2.160 116.869 119.070 -0.068 0.000 4.542 36 H HA -0.050 4.501 4.556 -0.009 0.000 0.293 36 H C 1.448 176.718 175.328 -0.097 0.000 0.934 36 H CA 0.492 56.504 56.048 -0.059 0.000 0.795 36 H CB -0.471 29.262 29.762 -0.047 0.000 2.058 36 H HN 0.381 nan 8.280 nan 0.000 1.431 37 Q N -1.004 118.842 119.800 0.077 0.000 1.760 37 Q HA -0.250 4.084 4.340 -0.009 0.000 0.155 37 Q C 0.450 176.265 176.000 -0.308 0.000 0.873 37 Q CA 1.591 57.328 55.803 -0.109 0.000 1.619 37 Q CB -1.823 26.797 28.738 -0.197 0.000 1.927 37 Q HN 0.379 nan 8.270 nan 0.000 0.695 38 V N 2.634 122.359 119.914 -0.315 0.000 2.686 38 V HA 0.196 4.310 4.120 -0.009 0.000 0.295 38 V C 1.101 177.259 176.094 0.106 0.000 1.055 38 V CA 0.948 63.056 62.300 -0.320 0.000 1.050 38 V CB 1.056 32.846 31.823 -0.055 0.000 0.984 38 V HN 0.706 nan 8.190 nan 0.000 0.482 39 N N 2.679 121.630 118.700 0.418 0.000 3.361 39 N HA 0.232 4.967 4.740 -0.009 0.000 0.153 39 N C -0.326 175.431 175.510 0.411 0.000 1.094 39 N CA -0.094 53.165 53.050 0.348 0.000 2.730 39 N CB -0.381 38.213 38.487 0.179 0.000 1.175 39 N HN 1.292 nan 8.380 nan 0.000 0.776 40 A N 0.055 123.285 122.820 0.684 0.000 2.431 40 A HA 0.055 4.369 4.320 -0.009 0.000 0.685 40 A C 0.639 178.386 177.584 0.272 0.000 0.140 40 A CA 1.396 53.683 52.037 0.415 0.000 0.038 40 A CB -1.283 17.849 19.000 0.221 0.000 3.966 40 A HN 0.933 nan 8.150 nan 0.000 0.547 41 E N 0.251 120.573 120.200 0.202 0.000 3.597 41 E HA -0.206 4.139 4.350 -0.009 0.000 0.153 41 E C 0.869 177.532 176.600 0.105 0.000 0.891 41 E CA 2.170 58.651 56.400 0.133 0.000 2.817 41 E CB -1.764 28.034 29.700 0.165 0.000 1.438 41 E HN 1.584 nan 8.360 nan 0.000 0.656 42 F N 0.760 120.717 119.950 0.012 0.000 2.027 42 F HA -0.247 4.275 4.527 -0.009 0.000 0.297 42 F C 2.094 177.741 175.800 -0.255 0.000 1.129 42 F CA 2.465 60.391 58.000 -0.124 0.000 1.195 42 F CB -0.325 38.601 39.000 -0.124 0.000 0.960 42 F HN 0.190 nan 8.300 nan 0.000 0.485 43 F N 0.178 120.033 119.950 -0.157 0.000 2.269 43 F HA -0.146 4.375 4.527 -0.009 0.000 0.301 43 F C 2.253 177.946 175.800 -0.177 0.000 1.082 43 F CA 1.534 59.390 58.000 -0.240 0.000 1.360 43 F CB -0.303 38.664 39.000 -0.055 0.000 1.041 43 F HN 0.065 nan 8.300 nan 0.000 0.512 44 E N -0.250 119.962 120.200 0.020 0.000 2.340 44 E HA -0.020 4.325 4.350 -0.009 0.000 0.198 44 E C 1.379 177.958 176.600 -0.035 0.000 0.961 44 E CA 0.649 57.055 56.400 0.010 0.000 0.905 44 E CB 0.106 29.837 29.700 0.052 0.000 0.884 44 E HN 0.564 nan 8.360 nan 0.000 0.491 45 E N -1.755 118.413 120.200 -0.053 0.000 2.572 45 E HA 0.379 4.723 4.350 -0.009 0.000 0.220 45 E C 0.933 177.486 176.600 -0.080 0.000 0.945 45 E CA 0.116 56.489 56.400 -0.044 0.000 1.070 45 E CB 0.809 30.509 29.700 -0.000 0.000 1.090 45 E HN 0.115 nan 8.360 nan 0.000 0.506 46 G N 1.285 109.980 108.800 -0.175 0.000 2.642 46 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.231 46 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.231 46 G C -0.780 174.099 174.900 -0.035 0.000 1.338 46 G CA -0.239 44.717 45.100 -0.240 0.000 0.883 46 G HN 0.079 nan 8.290 nan 0.000 0.570 47 K N -0.194 120.204 120.400 -0.002 0.000 2.482 47 K HA 0.723 5.037 4.320 -0.009 0.000 0.257 47 K C 0.096 176.753 176.600 0.096 0.000 0.969 47 K CA -0.604 55.747 56.287 0.106 0.000 0.842 47 K CB 1.896 34.505 32.500 0.181 0.000 1.359 47 K HN 1.112 nan 8.250 nan 0.000 0.441 48 M N 1.384 121.073 119.600 0.148 0.000 2.470 48 M HA 0.545 5.020 4.480 -0.009 0.000 0.285 48 M C -1.459 175.041 176.300 0.332 0.000 1.213 48 M CA -0.728 54.727 55.300 0.258 0.000 0.901 48 M CB 2.101 34.788 32.600 0.145 0.000 1.718 48 M HN 0.596 nan 8.290 nan 0.000 0.469 49 F N -0.080 119.878 119.950 0.014 0.000 2.953 49 F HA 0.921 5.443 4.527 -0.010 0.000 0.360 49 F C -1.091 174.716 175.800 0.013 0.000 1.249 49 F CA -0.855 57.159 58.000 0.023 0.000 1.063 49 F CB 0.938 39.962 39.000 0.039 0.000 1.500 49 F HN 0.738 nan 8.300 nan 0.000 0.517 50 D N -0.130 119.775 120.400 -0.825 0.000 2.781 50 D HA 0.399 5.033 4.640 -0.009 0.000 0.295 50 D C 0.492 176.390 176.300 -0.670 0.000 1.143 50 D CA -0.133 53.412 54.000 -0.759 0.000 1.076 50 D CB 0.695 41.330 40.800 -0.275 0.000 1.444 50 D HN 0.919 nan 8.370 nan 0.000 0.567 51 G N -0.160 108.474 108.800 -0.277 0.000 2.338 51 G HA2 0.127 4.082 3.960 -0.009 0.000 1.024 51 G HA3 0.127 4.082 3.960 -0.009 0.000 1.024 51 G C -0.287 174.575 174.900 -0.064 0.000 1.090 51 G CA 1.665 46.721 45.100 -0.073 0.000 1.646 51 G HN 1.395 nan 8.290 nan 0.000 0.929 52 S N -2.927 112.743 115.700 -0.050 0.000 3.131 52 S HA 0.063 4.527 4.470 -0.009 0.000 0.767 52 S C 0.650 175.246 174.600 -0.006 0.000 0.744 52 S CA 0.864 59.052 58.200 -0.021 0.000 1.466 52 S CB -1.413 61.794 63.200 0.011 0.000 1.035 52 S HN 2.146 nan 8.310 nan 0.000 0.730 53 S N -0.739 114.936 115.700 -0.041 0.000 1.505 53 S HA -0.069 4.395 4.470 -0.009 0.000 0.248 53 S C -0.277 174.279 174.600 -0.073 0.000 1.017 53 S CA 0.193 58.371 58.200 -0.037 0.000 1.104 53 S CB -1.001 62.203 63.200 0.007 0.000 1.310 53 S HN 2.048 nan 8.310 nan 0.000 0.531 54 I N -1.751 118.730 120.570 -0.148 0.000 2.715 54 I HA 0.671 4.836 4.170 -0.009 0.000 0.278 54 I C -0.560 175.216 176.117 -0.569 0.000 1.388 54 I CA 0.236 61.389 61.300 -0.246 0.000 1.129 54 I CB 0.780 38.664 38.000 -0.194 0.000 1.422 54 I HN 0.507 nan 8.210 nan 0.000 0.436 55 G N 2.957 111.385 108.800 -0.620 0.000 2.433 55 G HA2 0.636 4.590 3.960 -0.009 0.000 0.306 55 G HA3 0.636 4.590 3.960 -0.009 0.000 0.306 55 G C -1.260 173.435 174.900 -0.341 0.000 1.627 55 G CA -0.060 44.413 45.100 -1.045 0.000 0.893 55 G HN 1.144 nan 8.290 nan 0.000 0.648 56 G N 0.102 108.834 108.800 -0.112 0.000 2.643 56 G HA2 0.824 4.778 3.960 -0.009 0.000 0.305 56 G HA3 0.824 4.778 3.960 -0.009 0.000 0.305 56 G C -0.364 174.613 174.900 0.129 0.000 1.387 56 G CA 0.369 45.506 45.100 0.062 0.000 0.982 56 G HN 2.382 nan 8.290 nan 0.000 0.501 57 W N 2.721 124.075 121.300 0.090 0.000 3.078 57 W HA -0.209 4.446 4.660 -0.009 0.000 0.195 57 W C -0.188 176.374 176.519 0.071 0.000 0.640 57 W CA -0.481 56.902 57.345 0.063 0.000 0.459 57 W CB -0.395 29.092 29.460 0.045 0.000 2.859 57 W HN 0.737 nan 8.180 nan 0.000 0.416 58 K N 2.321 122.949 120.400 0.381 0.000 2.174 58 K HA 0.203 4.518 4.320 -0.009 0.000 0.247 58 K C 1.378 177.720 176.600 -0.430 0.000 1.056 58 K CA 1.126 57.467 56.287 0.089 0.000 0.799 58 K CB -0.776 31.914 32.500 0.317 0.000 1.066 58 K HN 1.516 nan 8.250 nan 0.000 0.530 59 G N 1.465 110.179 108.800 -0.143 0.000 2.629 59 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.334 59 G C -0.236 174.471 174.900 -0.321 0.000 0.208 59 G CA 0.287 45.295 45.100 -0.154 0.000 1.166 59 G HN 0.267 nan 8.290 nan 0.000 0.475 60 I N 2.660 122.965 120.570 -0.442 0.000 2.502 60 I HA 0.187 4.352 4.170 -0.009 0.000 0.276 60 I C 0.446 176.318 176.117 -0.408 0.000 1.057 60 I CA -1.548 59.395 61.300 -0.595 0.000 1.163 60 I CB 0.460 37.793 38.000 -1.112 0.000 1.288 60 I HN 0.434 nan 8.210 nan 0.000 0.479 61 N N 4.897 123.420 118.700 -0.294 0.000 2.467 61 N HA 0.341 5.075 4.740 -0.009 0.000 0.262 61 N C -0.625 174.729 175.510 -0.260 0.000 1.234 61 N CA -0.309 52.586 53.050 -0.259 0.000 0.952 61 N CB 1.084 39.486 38.487 -0.141 0.000 1.158 61 N HN 0.436 nan 8.380 nan 0.000 0.463 62 E N 0.178 120.213 120.200 -0.276 0.000 2.256 62 E HA 0.180 4.524 4.350 -0.009 0.000 0.268 62 E C -0.905 175.799 176.600 0.173 0.000 0.877 62 E CA -0.738 55.623 56.400 -0.065 0.000 0.757 62 E CB 1.614 31.291 29.700 -0.039 0.000 1.183 62 E HN 0.490 nan 8.360 nan 0.000 0.418 63 S N 1.888 117.645 115.700 0.096 0.000 2.573 63 S HA 0.113 4.578 4.470 -0.009 0.000 0.277 63 S C -0.165 174.498 174.600 0.106 0.000 1.346 63 S CA -0.525 57.722 58.200 0.078 0.000 1.034 63 S CB 0.624 63.829 63.200 0.008 0.000 0.879 63 S HN 0.485 nan 8.310 nan 0.000 0.528 64 D N 1.580 121.989 120.400 0.015 0.000 2.446 64 D HA 0.175 4.810 4.640 -0.009 0.000 0.251 64 D C -0.350 175.823 176.300 -0.212 0.000 1.137 64 D CA -0.381 53.549 54.000 -0.115 0.000 0.890 64 D CB 0.767 41.458 40.800 -0.183 0.000 1.071 64 D HN 0.448 nan 8.370 nan 0.000 0.528 65 M N 3.360 122.844 119.600 -0.193 0.000 3.698 65 M HA 0.003 4.478 4.480 -0.009 0.000 0.183 65 M C 0.055 176.139 176.300 -0.360 0.000 1.633 65 M CA 0.003 55.158 55.300 -0.242 0.000 1.740 65 M CB -0.722 31.780 32.600 -0.163 0.000 1.191 65 M HN 0.143 nan 8.290 nan 0.000 0.535 66 V N 3.282 122.864 119.914 -0.554 0.000 3.215 66 V HA -0.225 3.889 4.120 -0.009 0.000 0.260 66 V C 0.405 176.204 176.094 -0.493 0.000 0.981 66 V CA 0.653 62.493 62.300 -0.768 0.000 1.127 66 V CB -2.022 28.785 31.823 -1.693 0.000 0.736 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 L N 2.169 123.215 121.223 -0.296 0.000 2.311 67 L HA 0.797 5.131 4.340 -0.009 0.000 0.245 67 L C 0.586 177.425 176.870 -0.052 0.000 1.181 67 L CA -1.116 53.637 54.840 -0.144 0.000 1.167 67 L CB 0.751 42.726 42.059 -0.139 0.000 1.646 67 L HN 0.295 nan 8.230 nan 0.000 0.491 68 M N -0.388 119.198 119.600 -0.024 0.000 2.076 68 M HA -0.152 4.323 4.480 -0.009 0.000 0.189 68 M C -1.849 174.481 176.300 0.050 0.000 0.418 68 M CA 0.414 55.719 55.300 0.009 0.000 0.384 68 M CB -1.740 30.859 32.600 -0.001 0.000 0.983 68 M HN 0.475 nan 8.290 nan 0.000 0.940 69 P HA -0.040 nan 4.420 nan 0.000 0.269 69 P C -0.145 177.239 177.300 0.140 0.000 1.601 69 P CA 0.618 63.841 63.100 0.205 0.000 0.831 69 P CB -0.070 31.868 31.700 0.397 0.000 1.688 70 D N -0.323 120.132 120.400 0.092 0.000 3.105 70 D HA 0.038 4.672 4.640 -0.009 0.000 0.291 70 D C 1.009 177.350 176.300 0.069 0.000 1.218 70 D CA 0.039 54.076 54.000 0.063 0.000 1.029 70 D CB -1.048 39.770 40.800 0.030 0.000 1.207 70 D HN -0.016 nan 8.370 nan 0.000 0.437 71 A N 1.111 123.966 122.820 0.059 0.000 3.125 71 A HA 0.394 4.709 4.320 -0.009 0.000 0.272 71 A C 0.147 177.778 177.584 0.079 0.000 1.976 71 A CA 0.091 52.163 52.037 0.058 0.000 1.502 71 A CB -1.235 17.794 19.000 0.049 0.000 0.959 71 A HN 0.311 nan 8.150 nan 0.000 0.608 72 S N -0.040 115.712 115.700 0.087 0.000 2.546 72 S HA 0.845 5.310 4.470 -0.009 0.000 0.272 72 S C -0.578 174.069 174.600 0.078 0.000 1.140 72 S CA 0.057 58.323 58.200 0.109 0.000 0.920 72 S CB 1.863 65.155 63.200 0.153 0.000 1.083 72 S HN 1.686 nan 8.310 nan 0.000 0.476 73 T N -1.027 113.559 114.554 0.054 0.000 2.770 73 T HA 0.677 5.022 4.350 -0.009 0.000 0.323 73 T C -1.259 173.420 174.700 -0.036 0.000 1.683 73 T CA -0.396 61.706 62.100 0.003 0.000 1.024 73 T CB 0.736 69.607 68.868 0.005 0.000 1.557 73 T HN 1.831 nan 8.240 nan 0.000 0.494 74 A N 2.020 124.781 122.820 -0.100 0.000 2.302 74 A HA 0.644 4.958 4.320 -0.009 0.000 0.295 74 A C 0.346 177.880 177.584 -0.083 0.000 1.235 74 A CA -0.539 51.419 52.037 -0.131 0.000 0.876 74 A CB 0.058 18.904 19.000 -0.258 0.000 1.133 74 A HN 1.037 nan 8.150 nan 0.000 0.533 75 V N 5.160 125.034 119.914 -0.067 0.000 2.479 75 V HA 0.051 4.165 4.120 -0.009 0.000 0.281 75 V C 0.548 176.630 176.094 -0.019 0.000 1.031 75 V CA -0.080 62.211 62.300 -0.015 0.000 1.038 75 V CB -0.298 31.518 31.823 -0.010 0.000 0.981 75 V HN 0.733 nan 8.190 nan 0.000 0.478 76 I N 4.422 125.003 120.570 0.018 0.000 3.233 76 I HA 0.282 4.446 4.170 -0.009 0.000 0.231 76 I C 1.177 177.298 176.117 0.005 0.000 1.255 76 I CA 0.033 61.326 61.300 -0.012 0.000 0.809 76 I CB -0.316 37.688 38.000 0.006 0.000 1.688 76 I HN 0.865 nan 8.210 nan 0.000 0.910 77 D N -2.263 118.131 120.400 -0.009 0.000 4.846 77 D HA -0.166 4.469 4.640 -0.009 0.000 0.139 77 D C -2.008 174.293 176.300 0.001 0.000 0.655 77 D CA 0.523 54.531 54.000 0.013 0.000 1.183 77 D CB -3.068 37.736 40.800 0.006 0.000 0.735 77 D HN 0.416 nan 8.370 nan 0.000 0.572 78 P HA -0.050 nan 4.420 nan 0.000 0.259 78 P C 1.158 178.170 177.300 -0.479 0.000 1.155 78 P CA 0.678 63.777 63.100 -0.002 0.000 0.759 78 P CB -0.325 31.400 31.700 0.041 0.000 0.753 79 F N 2.253 122.128 119.950 -0.125 0.000 2.296 79 F HA -0.311 4.210 4.527 -0.010 0.000 0.283 79 F C 0.693 176.193 175.800 -0.500 0.000 1.155 79 F CA 0.867 58.622 58.000 -0.408 0.000 1.376 79 F CB -1.896 36.785 39.000 -0.533 0.000 0.876 79 F HN 0.061 nan 8.300 nan 0.000 0.536 80 F N 0.808 120.534 119.950 -0.374 0.000 2.399 80 F HA 0.671 5.192 4.527 -0.009 0.000 0.334 80 F C 0.857 176.312 175.800 -0.575 0.000 1.097 80 F CA -1.442 56.484 58.000 -0.124 0.000 1.076 80 F CB 0.418 39.819 39.000 0.668 0.000 1.162 80 F HN 0.407 nan 8.300 nan 0.000 0.495 81 A N 2.297 125.070 122.820 -0.079 0.000 2.583 81 A HA 0.366 4.680 4.320 -0.009 0.000 0.231 81 A C -0.469 177.071 177.584 -0.073 0.000 1.065 81 A CA 0.231 52.201 52.037 -0.111 0.000 0.760 81 A CB -0.275 18.714 19.000 -0.019 0.000 1.001 81 A HN 0.825 nan 8.150 nan 0.000 0.509 82 D N -0.475 119.884 120.400 -0.068 0.000 2.706 82 D HA 0.173 4.808 4.640 -0.009 0.000 0.229 82 D C -1.068 175.232 176.300 0.001 0.000 1.145 82 D CA -0.322 53.699 54.000 0.035 0.000 0.746 82 D CB 0.070 40.967 40.800 0.162 0.000 2.093 82 D HN 0.250 nan 8.370 nan 0.000 0.473 83 S N 0.791 116.524 115.700 0.055 0.000 2.405 83 S HA 0.374 4.839 4.470 -0.009 0.000 0.291 83 S C 0.025 174.692 174.600 0.112 0.000 1.137 83 S CA -0.295 57.947 58.200 0.070 0.000 1.061 83 S CB -0.030 63.238 63.200 0.115 0.000 1.001 83 S HN 0.473 nan 8.310 nan 0.000 0.507 84 T N 5.439 120.024 114.554 0.051 0.000 2.799 84 T HA 0.366 4.711 4.350 -0.009 0.000 0.296 84 T C -0.481 174.333 174.700 0.190 0.000 0.947 84 T CA -0.440 61.695 62.100 0.059 0.000 1.141 84 T CB -0.254 68.565 68.868 -0.081 0.000 0.891 84 T HN 0.467 nan 8.240 nan 0.000 0.533 85 L N 7.684 129.148 121.223 0.402 0.000 2.427 85 L HA 0.521 4.855 4.340 -0.009 0.000 0.264 85 L C -0.252 176.721 176.870 0.171 0.000 0.989 85 L CA -1.197 53.787 54.840 0.241 0.000 0.865 85 L CB 0.095 42.297 42.059 0.238 0.000 1.209 85 L HN 0.562 nan 8.230 nan 0.000 0.430 86 I N 2.863 123.513 120.570 0.132 0.000 3.591 86 I HA 0.100 4.264 4.170 -0.009 0.000 0.206 86 I C 0.419 176.425 176.117 -0.185 0.000 1.403 86 I CA 0.075 61.409 61.300 0.056 0.000 0.995 86 I CB -0.669 37.349 38.000 0.029 0.000 1.582 86 I HN 0.486 nan 8.210 nan 0.000 0.892 87 I N -0.220 120.243 120.570 -0.178 0.000 2.841 87 I HA 0.335 4.499 4.170 -0.009 0.000 0.298 87 I C -0.235 175.784 176.117 -0.163 0.000 1.304 87 I CA -0.639 60.507 61.300 -0.257 0.000 1.019 87 I CB 1.811 39.572 38.000 -0.398 0.000 1.282 87 I HN 0.617 nan 8.210 nan 0.000 0.432 88 R N 3.406 123.809 120.500 -0.162 0.000 2.296 88 R HA 0.411 4.746 4.340 -0.009 0.000 0.327 88 R C 0.129 176.357 176.300 -0.120 0.000 1.137 88 R CA 0.015 56.035 56.100 -0.134 0.000 1.020 88 R CB 0.163 30.392 30.300 -0.118 0.000 1.110 88 R HN 0.903 nan 8.270 nan 0.000 0.499 89 C N 1.549 120.781 119.300 -0.113 0.000 0.170 89 C HA -0.264 4.190 4.460 -0.009 0.000 0.017 89 C C 1.019 175.981 174.990 -0.046 0.000 0.171 89 C CA 0.986 59.967 59.018 -0.062 0.000 0.499 89 C CB -0.277 27.436 27.740 -0.044 0.000 3.212 89 C HN 0.836 nan 8.230 nan 0.000 1.118 90 D N 0.458 120.873 120.400 0.025 0.000 2.424 90 D HA 0.369 5.003 4.640 -0.009 0.000 0.220 90 D C 0.662 176.977 176.300 0.026 0.000 1.150 90 D CA 0.245 54.299 54.000 0.091 0.000 0.831 90 D CB 0.049 40.999 40.800 0.249 0.000 0.981 90 D HN 0.490 nan 8.370 nan 0.000 0.500 91 I N 0.740 121.298 120.570 -0.020 0.000 6.622 91 I HA -0.399 3.766 4.170 -0.009 0.000 0.100 91 I C 0.991 177.101 176.117 -0.012 0.000 1.323 91 I CA 0.790 62.071 61.300 -0.032 0.000 2.062 91 I CB -0.525 37.448 38.000 -0.045 0.000 2.540 91 I HN 0.175 nan 8.210 nan 0.000 0.254 92 L N -1.306 119.904 121.223 -0.021 0.000 2.546 92 L HA 0.433 4.767 4.340 -0.009 0.000 0.182 92 L C 1.136 177.980 176.870 -0.043 0.000 1.167 92 L CA 1.441 56.264 54.840 -0.028 0.000 0.845 92 L CB -0.068 41.970 42.059 -0.036 0.000 1.134 92 L HN 0.710 nan 8.230 nan 0.000 0.500 93 E N -1.638 118.536 120.200 -0.042 0.000 2.970 93 E HA 0.169 4.514 4.350 -0.009 0.000 0.118 93 E C -2.132 174.447 176.600 -0.035 0.000 1.977 93 E CA 0.769 57.140 56.400 -0.049 0.000 1.144 93 E CB -0.753 28.900 29.700 -0.078 0.000 1.592 93 E HN 0.110 nan 8.360 nan 0.000 0.809 94 P HA 0.074 nan 4.420 nan 0.000 0.217 94 P C 1.366 178.654 177.300 -0.020 0.000 1.154 94 P CA 1.917 65.004 63.100 -0.022 0.000 0.841 94 P CB -0.077 31.612 31.700 -0.019 0.000 0.790 95 G N 0.680 109.467 108.800 -0.023 0.000 2.491 95 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.218 95 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.218 95 G C 0.395 175.282 174.900 -0.021 0.000 1.180 95 G CA 2.554 47.643 45.100 -0.019 0.000 0.774 95 G HN 0.594 nan 8.290 nan 0.000 0.562 96 T N -2.551 111.987 114.554 -0.026 0.000 3.386 96 T HA 0.023 4.367 4.350 -0.009 0.000 0.422 96 T C 0.051 174.733 174.700 -0.030 0.000 0.767 96 T CA 1.004 63.087 62.100 -0.028 0.000 2.225 96 T CB -2.013 66.838 68.868 -0.029 0.000 1.714 96 T HN 1.165 nan 8.240 nan 0.000 0.727 97 L N -1.143 120.062 121.223 -0.030 0.000 3.429 97 L HA 0.524 4.859 4.340 -0.009 0.000 0.222 97 L C 0.691 177.542 176.870 -0.032 0.000 1.740 97 L CA -0.616 54.205 54.840 -0.033 0.000 1.801 97 L CB -0.311 41.731 42.059 -0.028 0.000 1.764 97 L HN 0.523 nan 8.230 nan 0.000 0.566 98 Q N 2.221 122.002 119.800 -0.031 0.000 2.318 98 Q HA 0.260 4.595 4.340 -0.009 0.000 0.270 98 Q C 0.253 176.255 176.000 0.003 0.000 1.237 98 Q CA 0.312 56.098 55.803 -0.028 0.000 0.937 98 Q CB -0.035 28.685 28.738 -0.030 0.000 1.375 98 Q HN 0.561 nan 8.270 nan 0.000 0.452 99 G N 3.941 112.749 108.800 0.014 0.000 2.341 99 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.231 99 G C -0.360 174.609 174.900 0.115 0.000 1.206 99 G CA -0.079 45.062 45.100 0.069 0.000 0.865 99 G HN 0.841 nan 8.290 nan 0.000 0.515 100 Y N 1.028 121.303 120.300 -0.042 0.000 2.650 100 Y HA 0.205 4.750 4.550 -0.009 0.000 0.331 100 Y C 0.533 176.415 175.900 -0.029 0.000 1.165 100 Y CA -0.188 57.877 58.100 -0.059 0.000 1.473 100 Y CB 0.505 38.904 38.460 -0.103 0.000 1.224 100 Y HN 0.615 nan 8.280 nan 0.000 0.533 101 D N 3.484 123.921 120.400 0.061 0.000 2.870 101 D HA -0.244 4.390 4.640 -0.009 0.000 0.228 101 D C 0.046 176.363 176.300 0.028 0.000 1.147 101 D CA 1.452 55.451 54.000 -0.001 0.000 0.757 101 D CB -0.788 39.947 40.800 -0.109 0.000 1.091 101 D HN 1.002 nan 8.370 nan 0.000 0.429 102 R N -2.390 118.131 120.500 0.035 0.000 4.791 102 R HA 0.315 4.649 4.340 -0.009 0.000 0.211 102 R C -1.009 175.282 176.300 -0.015 0.000 0.887 102 R CA -0.279 55.832 56.100 0.017 0.000 0.581 102 R CB 0.361 30.683 30.300 0.036 0.000 2.042 102 R HN -0.116 nan 8.270 nan 0.000 0.353 103 D N -0.207 120.180 120.400 -0.021 0.000 2.848 103 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 103 D C -2.039 174.179 176.300 -0.136 0.000 1.021 103 D CA 0.336 54.299 54.000 -0.061 0.000 0.814 103 D CB -0.588 40.173 40.800 -0.065 0.000 0.986 103 D HN 0.232 nan 8.370 nan 0.000 0.438 104 P HA -0.251 nan 4.420 nan 0.000 0.219 104 P C 1.499 178.577 177.300 -0.369 0.000 1.158 104 P CA 2.741 65.779 63.100 -0.103 0.000 0.895 104 P CB -0.041 31.718 31.700 0.099 0.000 0.792 105 R N -1.247 118.894 120.500 -0.598 0.000 2.120 105 R HA -0.040 4.294 4.340 -0.009 0.000 0.234 105 R C 2.115 178.144 176.300 -0.452 0.000 1.123 105 R CA 2.019 57.564 56.100 -0.924 0.000 0.975 105 R CB -1.318 28.450 30.300 -0.887 0.000 0.866 105 R HN -0.009 nan 8.270 nan 0.000 0.446 106 S N 0.873 116.398 115.700 -0.291 0.000 2.349 106 S HA -0.068 4.397 4.470 -0.009 0.000 0.216 106 S C 1.866 176.339 174.600 -0.213 0.000 1.033 106 S CA 1.597 59.676 58.200 -0.201 0.000 1.021 106 S CB -0.315 62.797 63.200 -0.146 0.000 0.968 106 S HN 0.346 nan 8.310 nan 0.000 0.426 107 I N 2.160 122.576 120.570 -0.256 0.000 2.161 107 I HA -0.378 3.786 4.170 -0.009 0.000 0.246 107 I C 2.522 178.484 176.117 -0.259 0.000 1.048 107 I CA 1.328 62.416 61.300 -0.353 0.000 1.314 107 I CB -0.767 36.900 38.000 -0.555 0.000 1.014 107 I HN 0.311 nan 8.210 nan 0.000 0.418 108 A N 1.428 124.126 122.820 -0.203 0.000 1.873 108 A HA -0.374 3.940 4.320 -0.009 0.000 0.219 108 A C 2.281 179.841 177.584 -0.040 0.000 1.269 108 A CA 3.072 55.061 52.037 -0.079 0.000 0.671 108 A CB -0.931 18.008 19.000 -0.101 0.000 0.842 108 A HN 0.544 nan 8.150 nan 0.000 0.460 109 K N -0.755 119.607 120.400 -0.063 0.000 1.991 109 K HA -0.176 4.138 4.320 -0.009 0.000 0.212 109 K C 2.138 178.737 176.600 -0.002 0.000 1.049 109 K CA 1.312 57.588 56.287 -0.019 0.000 0.932 109 K CB -0.460 32.015 32.500 -0.042 0.000 0.717 109 K HN 0.411 nan 8.250 nan 0.000 0.441 110 R N 1.159 121.631 120.500 -0.046 0.000 2.227 110 R HA -0.302 4.033 4.340 -0.009 0.000 0.246 110 R C 2.535 178.865 176.300 0.050 0.000 1.119 110 R CA 1.956 58.047 56.100 -0.014 0.000 0.930 110 R CB -1.495 28.749 30.300 -0.094 0.000 0.912 110 R HN 0.403 nan 8.270 nan 0.000 0.435 111 A N 1.114 123.914 122.820 -0.033 0.000 1.877 111 A HA -0.332 3.983 4.320 -0.009 0.000 0.218 111 A C 2.117 179.803 177.584 0.170 0.000 1.301 111 A CA 2.178 54.220 52.037 0.008 0.000 0.699 111 A CB -1.094 17.914 19.000 0.013 0.000 0.844 111 A HN 0.568 nan 8.150 nan 0.000 0.464 112 E N -0.584 119.701 120.200 0.141 0.000 2.103 112 E HA -0.366 3.978 4.350 -0.009 0.000 0.229 112 E C 1.761 178.460 176.600 0.164 0.000 1.061 112 E CA 2.145 58.641 56.400 0.159 0.000 0.916 112 E CB -0.316 29.453 29.700 0.116 0.000 0.806 112 E HN 0.810 nan 8.360 nan 0.000 0.489 113 D N -0.536 119.938 120.400 0.122 0.000 2.178 113 D HA -0.231 4.404 4.640 -0.009 0.000 0.201 113 D C 1.974 178.348 176.300 0.122 0.000 0.980 113 D CA 1.410 55.467 54.000 0.096 0.000 0.842 113 D CB -0.698 40.135 40.800 0.056 0.000 0.948 113 D HN 0.449 nan 8.370 nan 0.000 0.472 114 Y N 1.159 121.476 120.300 0.028 0.000 2.145 114 Y HA -0.123 4.421 4.550 -0.009 0.000 0.286 114 Y C 2.282 178.213 175.900 0.052 0.000 1.145 114 Y CA 1.450 59.570 58.100 0.033 0.000 1.148 114 Y CB -0.702 37.776 38.460 0.030 0.000 0.981 114 Y HN 0.066 nan 8.280 nan 0.000 0.507 115 L N 0.964 122.455 121.223 0.448 0.000 2.010 115 L HA -0.374 3.960 4.340 -0.009 0.000 0.219 115 L C 2.429 179.320 176.870 0.036 0.000 1.077 115 L CA 2.646 57.670 54.840 0.308 0.000 0.773 115 L CB -0.569 41.654 42.059 0.273 0.000 0.892 115 L HN 0.378 nan 8.230 nan 0.000 0.436 116 R N -0.044 120.483 120.500 0.045 0.000 2.117 116 R HA -0.162 4.172 4.340 -0.009 0.000 0.243 116 R C 1.991 178.256 176.300 -0.057 0.000 1.143 116 R CA 1.420 57.523 56.100 0.005 0.000 0.968 116 R CB -0.555 29.759 30.300 0.023 0.000 0.863 116 R HN 0.535 nan 8.270 nan 0.000 0.444 117 A N 0.646 123.386 122.820 -0.134 0.000 2.252 117 A HA -0.046 4.269 4.320 -0.009 0.000 0.207 117 A C 1.952 179.405 177.584 -0.218 0.000 1.194 117 A CA 1.174 53.110 52.037 -0.169 0.000 0.809 117 A CB -0.446 18.446 19.000 -0.179 0.000 0.814 117 A HN 0.488 nan 8.150 nan 0.000 0.482 118 T N -5.077 109.346 114.554 -0.218 0.000 2.980 118 T HA 0.405 4.750 4.350 -0.009 0.000 0.239 118 T C 1.565 176.224 174.700 -0.069 0.000 1.011 118 T CA 1.494 63.497 62.100 -0.163 0.000 1.171 118 T CB -0.087 68.708 68.868 -0.121 0.000 0.873 118 T HN 1.457 nan 8.240 nan 0.000 0.431 119 G N 0.947 109.725 108.800 -0.037 0.000 2.255 119 G HA2 -0.176 3.778 3.960 -0.009 0.000 0.196 119 G HA3 -0.176 3.778 3.960 -0.009 0.000 0.196 119 G C 1.022 175.930 174.900 0.013 0.000 0.998 119 G CA 0.157 45.250 45.100 -0.012 0.000 0.656 119 G HN 0.549 nan 8.290 nan 0.000 0.490 120 I N 1.043 121.631 120.570 0.029 0.000 2.462 120 I HA 0.116 4.281 4.170 -0.009 0.000 0.259 120 I C 1.465 177.627 176.117 0.076 0.000 1.156 120 I CA 1.812 63.149 61.300 0.061 0.000 1.417 120 I CB -0.711 37.353 38.000 0.107 0.000 1.088 120 I HN 1.079 nan 8.210 nan 0.000 0.442 121 A N -0.415 122.447 122.820 0.070 0.000 2.343 121 A HA 0.211 4.526 4.320 -0.009 0.000 0.296 121 A C -0.029 177.588 177.584 0.053 0.000 1.020 121 A CA -0.370 51.705 52.037 0.064 0.000 0.579 121 A CB 0.101 19.154 19.000 0.088 0.000 1.441 121 A HN -0.029 nan 8.150 nan 0.000 0.552 122 D N -0.709 119.718 120.400 0.044 0.000 2.379 122 D HA 0.272 4.906 4.640 -0.009 0.000 0.218 122 D C -0.025 176.300 176.300 0.042 0.000 1.006 122 D CA 1.744 55.766 54.000 0.037 0.000 0.893 122 D CB 0.886 41.700 40.800 0.023 0.000 1.019 122 D HN 0.524 nan 8.370 nan 0.000 0.503 123 T N -0.200 114.377 114.554 0.038 0.000 2.993 123 T HA 0.364 4.708 4.350 -0.009 0.000 0.312 123 T C -1.701 173.006 174.700 0.012 0.000 1.115 123 T CA -0.451 61.670 62.100 0.035 0.000 1.027 123 T CB 1.897 70.782 68.868 0.029 0.000 1.116 123 T HN -0.266 nan 8.240 nan 0.000 0.464 124 V N 6.684 126.614 119.914 0.026 0.000 2.398 124 V HA 0.628 4.742 4.120 -0.009 0.000 0.286 124 V C -0.801 175.258 176.094 -0.059 0.000 1.026 124 V CA -0.696 61.576 62.300 -0.047 0.000 0.868 124 V CB 0.950 32.797 31.823 0.039 0.000 0.982 124 V HN 0.729 nan 8.190 nan 0.000 0.443 125 L N 6.807 127.911 121.223 -0.200 0.000 2.322 125 L HA 0.599 4.933 4.340 -0.009 0.000 0.279 125 L C -0.835 175.847 176.870 -0.312 0.000 1.036 125 L CA -0.245 54.532 54.840 -0.104 0.000 0.807 125 L CB 1.599 43.632 42.059 -0.043 0.000 1.226 125 L HN 0.574 nan 8.230 nan 0.000 0.433 126 F N 0.044 119.904 119.950 -0.150 0.000 2.547 126 F HA 0.591 5.112 4.527 -0.009 0.000 0.316 126 F C 0.433 176.122 175.800 -0.186 0.000 1.121 126 F CA -0.540 57.278 58.000 -0.303 0.000 0.911 126 F CB 2.434 40.995 39.000 -0.733 0.000 1.179 126 F HN 0.420 nan 8.300 nan 0.000 0.443 127 G N 4.546 113.398 108.800 0.086 0.000 3.171 127 G HA2 0.529 4.483 3.960 -0.009 0.000 0.305 127 G HA3 0.529 4.483 3.960 -0.009 0.000 0.305 127 G C -3.313 171.596 174.900 0.015 0.000 1.584 127 G CA -1.452 43.697 45.100 0.083 0.000 1.070 127 G HN 0.191 nan 8.290 nan 0.000 0.535 128 P HA 0.349 nan 4.420 nan 0.000 0.281 128 P C -0.556 176.705 177.300 -0.066 0.000 1.249 128 P CA -0.422 62.708 63.100 0.050 0.000 0.810 128 P CB 1.680 33.499 31.700 0.198 0.000 1.008 129 E N 2.440 122.591 120.200 -0.081 0.000 2.489 129 E HA 0.310 4.654 4.350 -0.009 0.000 0.232 129 E C -2.494 174.037 176.600 -0.114 0.000 0.990 129 E CA -2.032 54.290 56.400 -0.129 0.000 0.768 129 E CB 1.039 30.633 29.700 -0.177 0.000 1.270 129 E HN 0.353 nan 8.360 nan 0.000 0.423 130 P HA 0.163 nan 4.420 nan 0.000 0.297 130 P C -0.547 176.813 177.300 0.099 0.000 1.319 130 P CA -0.319 62.749 63.100 -0.053 0.000 0.810 130 P CB 1.299 32.861 31.700 -0.229 0.000 0.947 131 E N 3.172 123.444 120.200 0.121 0.000 2.232 131 E HA 0.694 5.038 4.350 -0.009 0.000 0.265 131 E C -0.314 176.334 176.600 0.081 0.000 1.001 131 E CA -0.666 55.716 56.400 -0.030 0.000 0.870 131 E CB 1.309 30.921 29.700 -0.145 0.000 1.175 131 E HN 0.485 nan 8.360 nan 0.000 0.407 132 F N -1.752 118.101 119.950 -0.162 0.000 2.711 132 F HA 0.647 5.168 4.527 -0.010 0.000 0.313 132 F C -1.525 174.044 175.800 -0.384 0.000 1.141 132 F CA -1.386 56.368 58.000 -0.410 0.000 0.941 132 F CB 1.067 39.493 39.000 -0.957 0.000 1.349 132 F HN 0.264 nan 8.300 nan 0.000 0.464 133 F N 1.582 121.394 119.950 -0.230 0.000 2.508 133 F HA 0.684 5.205 4.527 -0.009 0.000 0.325 133 F C -0.902 174.607 175.800 -0.485 0.000 1.090 133 F CA -0.899 56.836 58.000 -0.442 0.000 0.945 133 F CB 2.056 40.701 39.000 -0.591 0.000 1.156 133 F HN 0.380 nan 8.300 nan 0.000 0.463 134 L N 5.623 126.690 121.223 -0.260 0.000 2.384 134 L HA 0.482 4.816 4.340 -0.009 0.000 0.261 134 L C -1.315 175.512 176.870 -0.070 0.000 1.024 134 L CA -0.449 54.303 54.840 -0.147 0.000 0.899 134 L CB -0.213 41.835 42.059 -0.019 0.000 1.243 134 L HN 0.319 nan 8.230 nan 0.000 0.449 135 F N -0.052 120.010 119.950 0.186 0.000 2.598 135 F HA 0.558 5.080 4.527 -0.008 0.000 0.327 135 F C 1.104 176.985 175.800 0.136 0.000 1.057 135 F CA -1.027 57.078 58.000 0.175 0.000 0.957 135 F CB 0.618 39.742 39.000 0.208 0.000 1.278 135 F HN 0.095 nan 8.300 nan 0.000 0.484 136 D N -0.460 120.163 120.400 0.371 0.000 2.110 136 D HA -0.037 4.597 4.640 -0.009 0.000 0.202 136 D C -0.261 176.156 176.300 0.195 0.000 0.975 136 D CA 1.746 55.885 54.000 0.232 0.000 0.839 136 D CB 0.021 40.934 40.800 0.189 0.000 0.996 136 D HN 0.512 nan 8.370 nan 0.000 0.464 137 D N -0.695 119.820 120.400 0.192 0.000 2.787 137 D HA 0.329 4.963 4.640 -0.009 0.000 0.246 137 D C -1.522 174.850 176.300 0.121 0.000 1.150 137 D CA -0.551 53.528 54.000 0.132 0.000 0.864 137 D CB 1.624 42.481 40.800 0.095 0.000 1.481 137 D HN -0.247 nan 8.370 nan 0.000 0.509 138 I N 3.863 124.509 120.570 0.127 0.000 2.503 138 I HA 0.382 4.546 4.170 -0.009 0.000 0.282 138 I C -1.079 175.108 176.117 0.118 0.000 1.059 138 I CA -0.413 60.972 61.300 0.141 0.000 1.081 138 I CB 0.843 38.989 38.000 0.244 0.000 1.210 138 I HN 0.454 nan 8.210 nan 0.000 0.450 139 R N 7.182 127.742 120.500 0.100 0.000 2.562 139 R HA 0.821 5.155 4.340 -0.009 0.000 0.298 139 R C -1.194 175.173 176.300 0.110 0.000 0.961 139 R CA -0.463 55.647 56.100 0.016 0.000 0.881 139 R CB 2.243 32.573 30.300 0.049 0.000 1.159 139 R HN 0.498 nan 8.270 nan 0.000 0.450 140 F N -1.489 118.396 119.950 -0.109 0.000 2.807 140 F HA 0.821 5.343 4.527 -0.008 0.000 0.316 140 F C -0.712 174.813 175.800 -0.457 0.000 1.162 140 F CA -0.860 56.860 58.000 -0.467 0.000 0.910 140 F CB 1.275 40.102 39.000 -0.289 0.000 1.314 140 F HN 0.681 nan 8.300 nan 0.000 0.454 141 G N -0.075 108.513 108.800 -0.353 0.000 2.356 141 G HA2 0.803 4.757 3.960 -0.009 0.000 0.294 141 G HA3 0.803 4.757 3.960 -0.009 0.000 0.294 141 G C -2.424 172.446 174.900 -0.051 0.000 1.423 141 G CA -0.293 44.742 45.100 -0.107 0.000 0.806 141 G HN 1.937 nan 8.290 nan 0.000 0.527 142 A N -0.688 122.155 122.820 0.039 0.000 2.589 142 A HA 1.039 5.353 4.320 -0.009 0.000 0.296 142 A C -0.372 177.247 177.584 0.058 0.000 1.062 142 A CA 0.231 52.300 52.037 0.055 0.000 0.686 142 A CB 1.508 20.529 19.000 0.035 0.000 1.282 142 A HN 2.511 nan 8.150 nan 0.000 0.404 143 S N 1.358 117.096 115.700 0.063 0.000 2.551 143 S HA 0.412 4.876 4.470 -0.009 0.000 0.325 143 S C 0.401 175.032 174.600 0.052 0.000 0.963 143 S CA 0.147 58.378 58.200 0.051 0.000 0.876 143 S CB -0.538 62.689 63.200 0.045 0.000 1.132 143 S HN 2.465 nan 8.310 nan 0.000 0.458 144 I N 1.935 122.535 120.570 0.049 0.000 4.199 144 I HA -0.443 3.721 4.170 -0.009 0.000 0.114 144 I C 2.049 178.201 176.117 0.058 0.000 0.624 144 I CA 3.033 64.364 61.300 0.050 0.000 0.951 144 I CB -1.109 36.913 38.000 0.037 0.000 0.827 144 I HN 1.167 nan 8.210 nan 0.000 0.217 145 S N 0.282 116.009 115.700 0.044 0.000 2.453 145 S HA 0.288 4.752 4.470 -0.009 0.000 0.231 145 S C 0.739 175.355 174.600 0.027 0.000 1.005 145 S CA 1.196 59.415 58.200 0.031 0.000 0.949 145 S CB -0.244 62.965 63.200 0.015 0.000 0.774 145 S HN 1.209 nan 8.310 nan 0.000 0.510 146 G N -0.837 107.995 108.800 0.052 0.000 2.428 146 G HA2 0.509 4.463 3.960 -0.009 0.000 0.304 146 G HA3 0.509 4.463 3.960 -0.009 0.000 0.304 146 G C -1.502 173.463 174.900 0.108 0.000 1.303 146 G CA -0.105 45.034 45.100 0.064 0.000 0.825 146 G HN 1.081 nan 8.290 nan 0.000 0.484 147 S N -0.712 115.071 115.700 0.138 0.000 2.578 147 S HA 0.858 5.322 4.470 -0.009 0.000 0.272 147 S C -0.978 173.747 174.600 0.208 0.000 1.145 147 S CA -0.181 58.102 58.200 0.137 0.000 0.835 147 S CB 2.055 65.297 63.200 0.071 0.000 1.104 147 S HN 2.415 nan 8.310 nan 0.000 0.458 148 H N -1.564 117.519 119.070 0.021 0.000 2.866 148 H HA 0.699 5.250 4.556 -0.008 0.000 0.259 148 H C -2.281 173.081 175.328 0.055 0.000 1.442 148 H CA -0.456 55.596 56.048 0.007 0.000 1.156 148 H CB 0.536 30.299 29.762 0.001 0.000 1.785 148 H HN 1.533 nan 8.280 nan 0.000 0.456 149 V N 0.231 120.209 119.914 0.107 0.000 3.108 149 V HA 0.731 4.845 4.120 -0.009 0.000 0.287 149 V C -1.673 174.488 176.094 0.112 0.000 1.436 149 V CA 0.243 62.595 62.300 0.087 0.000 1.001 149 V CB 1.432 33.232 31.823 -0.038 0.000 1.141 149 V HN 1.551 nan 8.190 nan 0.000 0.443 150 A N 6.067 128.950 122.820 0.104 0.000 2.449 150 A HA 0.965 5.279 4.320 -0.009 0.000 0.302 150 A C -1.453 176.093 177.584 -0.064 0.000 1.048 150 A CA -0.562 51.469 52.037 -0.009 0.000 0.708 150 A CB 1.772 20.784 19.000 0.019 0.000 1.274 150 A HN 1.024 nan 8.150 nan 0.000 0.410 151 I N 1.058 121.525 120.570 -0.172 0.000 2.545 151 I HA 0.560 4.724 4.170 -0.009 0.000 0.292 151 I C -0.933 175.187 176.117 0.005 0.000 1.040 151 I CA -0.083 61.054 61.300 -0.271 0.000 1.068 151 I CB 2.450 40.102 38.000 -0.579 0.000 1.251 151 I HN 0.837 nan 8.210 nan 0.000 0.424 152 D N 4.181 124.636 120.400 0.091 0.000 2.655 152 D HA 0.495 5.130 4.640 -0.009 0.000 0.229 152 D C -2.044 174.416 176.300 0.266 0.000 1.229 152 D CA -0.279 53.940 54.000 0.365 0.000 0.807 152 D CB 2.001 42.998 40.800 0.328 0.000 1.514 152 D HN 0.524 nan 8.370 nan 0.000 0.444 153 D N 3.086 123.606 120.400 0.200 0.000 2.414 153 D HA 0.098 4.733 4.640 -0.009 0.000 0.187 153 D C -0.780 175.540 176.300 0.032 0.000 1.255 153 D CA -0.417 53.688 54.000 0.176 0.000 0.825 153 D CB 0.633 41.624 40.800 0.318 0.000 1.912 153 D HN 0.536 nan 8.370 nan 0.000 0.530 154 I N 2.637 123.247 120.570 0.067 0.000 3.045 154 I HA 0.080 4.244 4.170 -0.009 0.000 0.306 154 I C 0.921 176.989 176.117 -0.081 0.000 1.232 154 I CA 0.986 62.277 61.300 -0.014 0.000 1.415 154 I CB -0.418 37.548 38.000 -0.056 0.000 1.364 154 I HN 0.631 nan 8.210 nan 0.000 0.538 155 E N 4.159 124.255 120.200 -0.173 0.000 6.028 155 E HA 0.237 4.581 4.350 -0.009 0.000 0.553 155 E C -0.197 176.154 176.600 -0.414 0.000 1.836 155 E CA 0.027 56.324 56.400 -0.172 0.000 3.049 155 E CB -0.917 28.753 29.700 -0.050 0.000 0.782 155 E HN 1.383 nan 8.360 nan 0.000 0.263 156 G N 0.511 109.088 108.800 -0.371 0.000 2.880 156 G HA2 0.068 4.022 3.960 -0.009 0.000 0.220 156 G HA3 0.068 4.022 3.960 -0.009 0.000 0.220 156 G C 0.820 175.272 174.900 -0.747 0.000 0.486 156 G CA 0.944 45.524 45.100 -0.866 0.000 0.914 156 G HN 1.364 nan 8.290 nan 0.000 0.427 157 A N 4.895 127.566 122.820 -0.249 0.000 1.870 157 A HA -0.155 4.160 4.320 -0.009 0.000 0.219 157 A C 2.263 179.824 177.584 -0.039 0.000 1.286 157 A CA 3.552 55.559 52.037 -0.050 0.000 0.682 157 A CB -1.431 17.643 19.000 0.123 0.000 0.844 157 A HN 2.342 nan 8.150 nan 0.000 0.460 158 W N -0.082 121.244 121.300 0.044 0.000 2.122 158 W HA -0.389 4.264 4.660 -0.012 0.000 0.345 158 W C 1.164 177.716 176.519 0.054 0.000 1.467 158 W CA 1.977 59.345 57.345 0.038 0.000 1.565 158 W CB -1.555 27.921 29.460 0.027 0.000 1.044 158 W HN 0.395 nan 8.180 nan 0.000 0.484 159 N N 0.915 119.548 118.700 -0.111 0.000 2.519 159 N HA -0.146 4.589 4.740 -0.009 0.000 0.186 159 N C 2.001 177.568 175.510 0.095 0.000 1.062 159 N CA 1.936 54.987 53.050 0.002 0.000 0.910 159 N CB -0.354 38.092 38.487 -0.069 0.000 0.958 159 N HN 0.542 nan 8.380 nan 0.000 0.445 160 S N 0.105 115.833 115.700 0.048 0.000 2.363 160 S HA -0.264 4.200 4.470 -0.009 0.000 0.218 160 S C 2.155 176.802 174.600 0.079 0.000 1.035 160 S CA 1.566 59.791 58.200 0.041 0.000 1.043 160 S CB -1.210 62.000 63.200 0.017 0.000 0.986 160 S HN 0.428 nan 8.310 nan 0.000 0.423 161 S N 2.168 117.912 115.700 0.074 0.000 2.399 161 S HA -0.164 4.300 4.470 -0.009 0.000 0.235 161 S C 0.989 175.636 174.600 0.079 0.000 1.063 161 S CA 1.514 59.754 58.200 0.067 0.000 1.070 161 S CB -2.193 61.048 63.200 0.068 0.000 0.904 161 S HN 0.670 nan 8.310 nan 0.000 0.456 162 T N 2.975 117.591 114.554 0.104 0.000 2.905 162 T HA 0.215 4.559 4.350 -0.009 0.000 0.299 162 T C -0.072 174.696 174.700 0.112 0.000 1.024 162 T CA 0.036 62.171 62.100 0.058 0.000 1.151 162 T CB 0.363 69.231 68.868 -0.000 0.000 0.987 162 T HN 0.506 nan 8.240 nan 0.000 0.535 163 K N 1.724 122.112 120.400 -0.019 0.000 2.174 163 K HA 0.318 4.632 4.320 -0.009 0.000 0.275 163 K C -0.604 175.972 176.600 -0.039 0.000 1.015 163 K CA -0.073 56.233 56.287 0.031 0.000 0.933 163 K CB 0.434 32.918 32.500 -0.027 0.000 1.025 163 K HN 0.585 nan 8.250 nan 0.000 0.463 164 Y N 1.522 121.819 120.300 -0.004 0.000 2.886 164 Y HA 0.110 4.657 4.550 -0.006 0.000 0.244 164 Y C 0.855 176.754 175.900 -0.002 0.000 1.017 164 Y CA 0.883 58.982 58.100 -0.002 0.000 1.389 164 Y CB 0.476 38.932 38.460 -0.005 0.000 1.477 164 Y HN 0.838 nan 8.280 nan 0.000 0.466 165 E N -2.524 117.772 120.200 0.159 0.000 3.112 165 E HA -0.109 4.236 4.350 -0.009 0.000 0.142 165 E C 1.646 178.287 176.600 0.068 0.000 0.663 165 E CA 1.088 57.538 56.400 0.083 0.000 2.917 165 E CB -1.745 27.991 29.700 0.060 0.000 1.914 165 E HN 0.282 nan 8.360 nan 0.000 0.778 166 G N 1.896 110.739 108.800 0.072 0.000 2.498 166 G HA2 0.344 4.299 3.960 -0.009 0.000 0.219 166 G HA3 0.344 4.299 3.960 -0.009 0.000 0.219 166 G C 1.192 176.105 174.900 0.023 0.000 1.119 166 G CA 1.492 46.612 45.100 0.034 0.000 0.766 166 G HN 1.309 nan 8.290 nan 0.000 0.552 167 G N -0.236 108.601 108.800 0.061 0.000 2.999 167 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.686 167 G C 0.644 175.538 174.900 -0.010 0.000 1.551 167 G CA 0.286 45.432 45.100 0.075 0.000 1.126 167 G HN 0.404 nan 8.290 nan 0.000 0.603 168 N N 1.209 119.914 118.700 0.008 0.000 1.524 168 N HA -0.416 4.318 4.740 -0.009 0.000 0.117 168 N C 1.664 177.053 175.510 -0.202 0.000 0.436 168 N CA 3.256 56.247 53.050 -0.099 0.000 0.787 168 N CB -0.255 38.229 38.487 -0.005 0.000 0.665 168 N HN 1.173 nan 8.380 nan 0.000 1.384 169 K N -3.570 116.740 120.400 -0.150 0.000 3.547 169 K HA -0.189 4.126 4.320 -0.009 0.000 0.309 169 K C 0.946 177.369 176.600 -0.294 0.000 1.324 169 K CA 1.325 57.510 56.287 -0.171 0.000 0.988 169 K CB -2.349 30.077 32.500 -0.124 0.000 1.261 169 K HN 0.649 nan 8.250 nan 0.000 0.444 170 G N 2.075 110.706 108.800 -0.282 0.000 2.400 170 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.332 170 G C 0.262 174.968 174.900 -0.323 0.000 0.964 170 G CA 1.509 46.435 45.100 -0.290 0.000 0.703 170 G HN 0.683 nan 8.290 nan 0.000 0.528 171 H N 0.568 119.596 119.070 -0.070 0.000 2.723 171 H HA 0.470 5.021 4.556 -0.009 0.000 0.294 171 H C 1.011 176.295 175.328 -0.074 0.000 1.079 171 H CA 0.406 56.418 56.048 -0.060 0.000 1.411 171 H CB 0.627 30.359 29.762 -0.050 0.000 1.439 171 H HN 0.613 nan 8.280 nan 0.000 0.474 172 R N 2.929 123.439 120.500 0.015 0.000 2.712 172 R HA 0.335 4.670 4.340 -0.009 0.000 0.272 172 R C -3.635 172.636 176.300 -0.048 0.000 1.032 172 R CA -1.757 54.321 56.100 -0.037 0.000 0.874 172 R CB 0.768 31.022 30.300 -0.077 0.000 1.256 172 R HN 0.292 nan 8.270 nan 0.000 0.468 173 P HA 0.290 nan 4.420 nan 0.000 0.297 173 P C -0.181 177.093 177.300 -0.045 0.000 1.342 173 P CA -0.210 62.844 63.100 -0.077 0.000 0.801 173 P CB 1.421 33.031 31.700 -0.151 0.000 0.920 174 G N 4.243 113.030 108.800 -0.023 0.000 2.394 174 G HA2 0.428 4.383 3.960 -0.009 0.000 0.298 174 G HA3 0.428 4.383 3.960 -0.009 0.000 0.298 174 G C 0.178 175.092 174.900 0.024 0.000 1.087 174 G CA -0.331 44.773 45.100 0.007 0.000 1.035 174 G HN 0.503 nan 8.290 nan 0.000 0.420 175 V N 0.539 120.491 119.914 0.065 0.000 3.789 175 V HA -0.310 3.804 4.120 -0.009 0.000 0.471 175 V C 1.018 177.128 176.094 0.028 0.000 1.698 175 V CA 0.733 63.078 62.300 0.075 0.000 2.193 175 V CB -0.731 31.131 31.823 0.064 0.000 2.150 175 V HN 1.172 nan 8.190 nan 0.000 0.522 176 K N 1.161 121.571 120.400 0.017 0.000 2.141 176 K HA 0.168 4.482 4.320 -0.009 0.000 0.218 176 K C 0.774 177.331 176.600 -0.071 0.000 1.124 176 K CA 0.986 57.249 56.287 -0.040 0.000 1.450 176 K CB -1.547 30.932 32.500 -0.036 0.000 0.906 176 K HN 1.606 nan 8.250 nan 0.000 0.364 177 G N 0.930 109.678 108.800 -0.086 0.000 5.068 177 G HA2 0.153 4.108 3.960 -0.009 0.000 0.218 177 G HA3 0.153 4.108 3.960 -0.009 0.000 0.218 177 G C 0.054 174.894 174.900 -0.101 0.000 0.891 177 G CA -0.310 44.742 45.100 -0.081 0.000 0.776 177 G HN 0.520 nan 8.290 nan 0.000 0.284 178 G N 0.485 109.203 108.800 -0.136 0.000 2.663 178 G HA2 0.437 4.391 3.960 -0.009 0.000 0.320 178 G HA3 0.437 4.391 3.960 -0.009 0.000 0.320 178 G C -0.860 174.028 174.900 -0.020 0.000 0.937 178 G CA -0.340 44.645 45.100 -0.192 0.000 1.332 178 G HN 0.133 nan 8.290 nan 0.000 0.461 179 Y N 3.248 123.330 120.300 -0.364 0.000 2.470 179 Y HA 0.264 4.808 4.550 -0.009 0.000 0.352 179 Y C 0.376 175.997 175.900 -0.465 0.000 0.967 179 Y CA -2.463 55.281 58.100 -0.593 0.000 1.121 179 Y CB -0.537 37.584 38.460 -0.564 0.000 1.149 179 Y HN 0.603 nan 8.280 nan 0.000 0.641 180 F N -1.164 118.827 119.950 0.068 0.000 3.048 180 F HA -0.257 4.265 4.527 -0.009 0.000 0.287 180 F C -1.989 173.785 175.800 -0.042 0.000 0.796 180 F CA -0.667 57.311 58.000 -0.037 0.000 1.111 180 F CB -2.400 36.471 39.000 -0.216 0.000 1.320 180 F HN 0.193 nan 8.300 nan 0.000 0.430 181 P HA 0.345 nan 4.420 nan 0.000 0.271 181 P C 0.183 177.495 177.300 0.021 0.000 1.216 181 P CA -0.095 63.020 63.100 0.026 0.000 0.771 181 P CB 1.179 32.868 31.700 -0.018 0.000 0.864 182 V N 2.693 122.617 119.914 0.018 0.000 2.763 182 V HA 0.067 4.182 4.120 -0.009 0.000 0.306 182 V C -1.486 174.600 176.094 -0.013 0.000 1.059 182 V CA -0.786 61.520 62.300 0.011 0.000 1.138 182 V CB -0.678 31.146 31.823 0.002 0.000 0.940 182 V HN 0.469 nan 8.190 nan 0.000 0.489 183 P HA -0.316 nan 4.420 nan 0.000 0.236 183 P C -1.287 175.997 177.300 -0.026 0.000 0.763 183 P CA 3.449 66.547 63.100 -0.003 0.000 1.069 183 P CB -1.805 29.902 31.700 0.012 0.000 0.743 184 P HA -0.225 nan 4.420 nan 0.000 0.233 184 P C 1.390 178.686 177.300 -0.007 0.000 1.141 184 P CA 2.316 65.372 63.100 -0.073 0.000 0.951 184 P CB -0.912 30.647 31.700 -0.236 0.000 0.778 185 V N -0.698 119.204 119.914 -0.019 0.000 2.809 185 V HA -0.059 4.056 4.120 -0.009 0.000 0.256 185 V C 1.351 177.419 176.094 -0.043 0.000 1.080 185 V CA 1.256 63.549 62.300 -0.012 0.000 1.102 185 V CB -1.070 30.729 31.823 -0.040 0.000 0.705 185 V HN 0.127 nan 8.190 nan 0.000 0.475 186 D N 0.559 120.948 120.400 -0.019 0.000 2.485 186 D HA 0.166 4.800 4.640 -0.009 0.000 0.221 186 D C 1.555 177.893 176.300 0.064 0.000 1.112 186 D CA 0.704 54.716 54.000 0.019 0.000 0.911 186 D CB 1.212 42.044 40.800 0.054 0.000 1.019 186 D HN 0.331 nan 8.370 nan 0.000 0.516 187 S N 3.028 118.773 115.700 0.076 0.000 2.574 187 S HA -0.258 4.207 4.470 -0.009 0.000 0.307 187 S C 0.842 175.486 174.600 0.073 0.000 1.244 187 S CA 1.207 59.452 58.200 0.074 0.000 1.144 187 S CB -0.503 62.753 63.200 0.094 0.000 1.130 187 S HN 1.274 nan 8.310 nan 0.000 0.444 188 A N -1.683 121.188 122.820 0.084 0.000 2.447 188 A HA 0.370 4.684 4.320 -0.009 0.000 0.348 188 A C 0.218 177.822 177.584 0.035 0.000 0.760 188 A CA 0.088 52.169 52.037 0.073 0.000 0.569 188 A CB -0.566 18.487 19.000 0.088 0.000 1.592 188 A HN 0.187 nan 8.150 nan 0.000 0.368 189 Q N -0.126 119.693 119.800 0.031 0.000 1.879 189 Q HA -0.115 4.219 4.340 -0.009 0.000 0.214 189 Q C 1.242 177.229 176.000 -0.022 0.000 0.973 189 Q CA 1.911 57.710 55.803 -0.007 0.000 0.856 189 Q CB -0.208 28.586 28.738 0.093 0.000 0.907 189 Q HN 0.919 nan 8.270 nan 0.000 0.436 190 D N 0.836 121.280 120.400 0.075 0.000 3.111 190 D HA -0.282 4.352 4.640 -0.009 0.000 0.190 190 D C 1.647 177.962 176.300 0.024 0.000 1.141 190 D CA 2.264 56.343 54.000 0.131 0.000 0.888 190 D CB -0.741 40.185 40.800 0.210 0.000 0.905 190 D HN 0.301 nan 8.370 nan 0.000 0.497 191 I N 0.342 120.872 120.570 -0.067 0.000 2.163 191 I HA -0.234 3.930 4.170 -0.009 0.000 0.243 191 I C 2.382 178.272 176.117 -0.378 0.000 1.085 191 I CA 1.437 62.457 61.300 -0.466 0.000 1.347 191 I CB -0.564 37.206 38.000 -0.383 0.000 1.044 191 I HN 0.008 nan 8.210 nan 0.000 0.408 192 R N 0.755 121.072 120.500 -0.305 0.000 2.078 192 R HA -0.055 4.279 4.340 -0.009 0.000 0.224 192 R C 2.424 178.586 176.300 -0.230 0.000 1.149 192 R CA 1.651 57.513 56.100 -0.397 0.000 0.916 192 R CB -1.093 28.683 30.300 -0.874 0.000 0.821 192 R HN 0.277 nan 8.270 nan 0.000 0.434 193 S N 1.292 116.920 115.700 -0.120 0.000 2.426 193 S HA -0.331 4.134 4.470 -0.009 0.000 0.259 193 S C 1.886 176.518 174.600 0.054 0.000 1.096 193 S CA 2.205 60.517 58.200 0.185 0.000 1.219 193 S CB -0.536 62.778 63.200 0.190 0.000 1.124 193 S HN 0.434 nan 8.310 nan 0.000 0.436 194 E N 0.987 121.171 120.200 -0.026 0.000 2.065 194 E HA -0.203 4.141 4.350 -0.009 0.000 0.201 194 E C 2.063 178.600 176.600 -0.105 0.000 1.016 194 E CA 1.785 58.147 56.400 -0.063 0.000 0.818 194 E CB -0.348 29.255 29.700 -0.162 0.000 0.749 194 E HN 0.582 nan 8.360 nan 0.000 0.453 195 M N -0.327 119.164 119.600 -0.181 0.000 2.195 195 M HA -0.235 4.240 4.480 -0.009 0.000 0.260 195 M C 2.428 178.671 176.300 -0.094 0.000 1.066 195 M CA 1.365 56.554 55.300 -0.184 0.000 1.089 195 M CB -0.471 31.984 32.600 -0.243 0.000 1.377 195 M HN 0.344 nan 8.290 nan 0.000 0.411 196 C N 0.521 119.809 119.300 -0.019 0.000 2.496 196 C HA -0.120 4.334 4.460 -0.009 0.000 0.281 196 C C 2.638 177.637 174.990 0.015 0.000 1.250 196 C CA 0.481 59.519 59.018 0.032 0.000 1.717 196 C CB -1.228 26.575 27.740 0.105 0.000 2.082 196 C HN 0.533 nan 8.230 nan 0.000 0.472 197 L N 1.127 122.362 121.223 0.020 0.000 2.026 197 L HA -0.283 4.052 4.340 -0.009 0.000 0.231 197 L C 2.538 179.412 176.870 0.006 0.000 1.095 197 L CA 1.964 56.815 54.840 0.017 0.000 0.810 197 L CB -1.353 40.720 42.059 0.024 0.000 0.909 197 L HN 0.268 nan 8.230 nan 0.000 0.444 198 V N -1.025 118.883 119.914 -0.009 0.000 2.407 198 V HA -0.331 3.783 4.120 -0.009 0.000 0.248 198 V C 2.469 178.559 176.094 -0.006 0.000 1.055 198 V CA 2.055 64.349 62.300 -0.010 0.000 1.049 198 V CB -0.529 31.277 31.823 -0.027 0.000 0.662 198 V HN 0.390 nan 8.190 nan 0.000 0.455 199 M N -0.325 119.263 119.600 -0.021 0.000 2.073 199 M HA -0.251 4.223 4.480 -0.009 0.000 0.258 199 M C 2.372 178.682 176.300 0.017 0.000 1.070 199 M CA 2.188 57.483 55.300 -0.008 0.000 1.103 199 M CB -0.475 32.114 32.600 -0.018 0.000 1.321 199 M HN 0.413 nan 8.290 nan 0.000 0.405 200 E N -0.349 119.863 120.200 0.019 0.000 2.031 200 E HA -0.298 4.047 4.350 -0.009 0.000 0.193 200 E C 1.912 178.522 176.600 0.017 0.000 0.994 200 E CA 1.584 57.996 56.400 0.020 0.000 0.800 200 E CB -0.403 29.309 29.700 0.020 0.000 0.752 200 E HN 0.562 nan 8.360 nan 0.000 0.447 201 Q N 0.867 120.675 119.800 0.014 0.000 2.082 201 Q HA -0.272 4.062 4.340 -0.009 0.000 0.211 201 Q C 2.165 178.172 176.000 0.011 0.000 1.002 201 Q CA 2.213 58.023 55.803 0.012 0.000 0.868 201 Q CB -0.208 28.536 28.738 0.010 0.000 0.931 201 Q HN 0.194 nan 8.270 nan 0.000 0.414 202 M N -1.386 118.224 119.600 0.017 0.000 2.446 202 M HA -0.010 4.464 4.480 -0.009 0.000 0.263 202 M C 0.888 177.200 176.300 0.020 0.000 1.066 202 M CA 1.752 57.065 55.300 0.022 0.000 1.087 202 M CB 0.347 32.971 32.600 0.040 0.000 1.406 202 M HN 0.545 nan 8.290 nan 0.000 0.459 203 G N -0.696 108.116 108.800 0.019 0.000 2.183 203 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.168 203 G C -0.231 174.677 174.900 0.013 0.000 1.008 203 G CA -0.005 45.105 45.100 0.015 0.000 0.677 203 G HN 0.423 nan 8.290 nan 0.000 0.498 204 L N -0.252 120.985 121.223 0.023 0.000 2.448 204 L HA 0.892 5.226 4.340 -0.009 0.000 0.258 204 L C 0.578 177.459 176.870 0.019 0.000 1.104 204 L CA -1.513 53.342 54.840 0.025 0.000 0.800 204 L CB 1.056 43.150 42.059 0.059 0.000 1.241 204 L HN -0.113 nan 8.230 nan 0.000 0.472 205 V N 1.194 121.115 119.914 0.012 0.000 2.409 205 V HA 0.387 4.501 4.120 -0.009 0.000 0.291 205 V C -0.107 176.014 176.094 0.044 0.000 1.020 205 V CA -0.634 61.674 62.300 0.014 0.000 0.848 205 V CB 1.851 33.664 31.823 -0.016 0.000 0.990 205 V HN 0.473 nan 8.190 nan 0.000 0.430 206 V N 4.882 124.828 119.914 0.052 0.000 2.607 206 V HA 0.338 4.453 4.120 -0.009 0.000 0.289 206 V C 0.853 176.983 176.094 0.060 0.000 1.053 206 V CA -0.106 62.238 62.300 0.074 0.000 0.996 206 V CB 1.596 33.463 31.823 0.073 0.000 0.995 206 V HN 0.981 nan 8.190 nan 0.000 0.476 207 E N 2.374 122.619 120.200 0.075 0.000 2.514 207 E HA 0.556 4.900 4.350 -0.009 0.000 0.215 207 E C 0.112 176.734 176.600 0.037 0.000 0.946 207 E CA 0.565 57.000 56.400 0.058 0.000 1.038 207 E CB 1.391 31.137 29.700 0.077 0.000 1.069 207 E HN 0.819 nan 8.360 nan 0.000 0.503 208 A N 1.274 124.123 122.820 0.050 0.000 2.624 208 A HA 0.315 4.629 4.320 -0.009 0.000 0.303 208 A C -1.688 175.982 177.584 0.143 0.000 0.885 208 A CA -0.918 51.130 52.037 0.018 0.000 0.639 208 A CB 0.036 19.043 19.000 0.012 0.000 1.263 208 A HN 0.303 nan 8.150 nan 0.000 0.396 209 H N 0.045 119.186 119.070 0.119 0.000 2.928 209 H HA 1.011 5.561 4.556 -0.009 0.000 0.371 209 H C -0.617 174.808 175.328 0.161 0.000 1.186 209 H CA -0.135 55.963 56.048 0.083 0.000 1.134 209 H CB 1.131 30.914 29.762 0.036 0.000 1.824 209 H HN 2.039 nan 8.280 nan 0.000 0.554 210 H N -2.169 117.114 119.070 0.356 0.000 2.864 210 H HA 0.246 4.797 4.556 -0.009 0.000 0.265 210 H C -1.651 173.776 175.328 0.164 0.000 1.452 210 H CA -0.997 55.241 56.048 0.316 0.000 1.153 210 H CB 0.413 30.348 29.762 0.287 0.000 1.792 210 H HN 0.868 nan 8.280 nan 0.000 0.472 211 H N 1.214 120.457 119.070 0.288 0.000 2.646 211 H HA 0.228 4.778 4.556 -0.010 0.000 0.325 211 H C -0.061 175.437 175.328 0.282 0.000 1.075 211 H CA 0.040 56.155 56.048 0.111 0.000 1.421 211 H CB 1.073 30.916 29.762 0.135 0.000 1.461 211 H HN 0.624 nan 8.280 nan 0.000 0.525 212 E N 2.702 122.887 120.200 -0.025 0.000 4.367 212 E HA 0.074 4.419 4.350 -0.009 0.000 0.345 212 E C 0.272 176.843 176.600 -0.049 0.000 1.312 212 E CA -0.321 56.124 56.400 0.076 0.000 2.005 212 E CB 0.611 30.212 29.700 -0.165 0.000 1.642 212 E HN 0.460 nan 8.360 nan 0.000 0.783 213 V N -0.098 119.606 119.914 -0.350 0.000 3.023 213 V HA 0.497 4.611 4.120 -0.009 0.000 0.384 213 V C -0.050 175.941 176.094 -0.172 0.000 1.289 213 V CA -0.402 61.652 62.300 -0.409 0.000 1.383 213 V CB -0.305 31.114 31.823 -0.672 0.000 1.388 213 V HN 0.438 nan 8.190 nan 0.000 0.551 214 A N -0.160 122.622 122.820 -0.064 0.000 2.357 214 A HA 0.598 4.913 4.320 -0.009 0.000 0.295 214 A C 1.203 178.888 177.584 0.168 0.000 1.121 214 A CA 0.297 52.368 52.037 0.056 0.000 0.742 214 A CB 1.051 20.111 19.000 0.099 0.000 1.181 214 A HN 0.499 nan 8.150 nan 0.000 0.454 215 T N 0.852 115.498 114.554 0.153 0.000 2.850 215 T HA -0.355 3.990 4.350 -0.009 0.000 0.232 215 T C 1.087 175.864 174.700 0.128 0.000 1.186 215 T CA 2.503 64.684 62.100 0.135 0.000 1.104 215 T CB -0.635 68.382 68.868 0.248 0.000 0.792 215 T HN 1.989 nan 8.240 nan 0.000 0.505 216 A N 1.135 124.147 122.820 0.320 0.000 3.064 216 A HA 0.661 4.975 4.320 -0.009 0.000 0.339 216 A C 1.142 178.995 177.584 0.448 0.000 1.078 216 A CA 0.199 52.429 52.037 0.321 0.000 0.869 216 A CB -0.192 18.974 19.000 0.275 0.000 1.067 216 A HN 1.768 nan 8.150 nan 0.000 0.480 217 G N 0.524 109.437 108.800 0.188 0.000 2.248 217 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.263 217 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.263 217 G C -0.010 174.600 174.900 -0.482 0.000 1.082 217 G CA 0.068 45.141 45.100 -0.045 0.000 0.863 217 G HN 0.742 nan 8.290 nan 0.000 0.495 218 Q N -0.092 119.223 119.800 -0.808 0.000 2.307 218 Q HA 0.345 4.680 4.340 -0.009 0.000 0.259 218 Q C 0.117 175.483 176.000 -1.057 0.000 0.998 218 Q CA 0.175 55.268 55.803 -1.183 0.000 0.923 218 Q CB 0.342 28.428 28.738 -1.087 0.000 1.196 218 Q HN 0.624 nan 8.270 nan 0.000 0.416 219 N N 2.319 120.348 118.700 -1.119 0.000 2.238 219 N HA 0.332 5.067 4.740 -0.009 0.000 0.302 219 N C -1.498 173.198 175.510 -1.357 0.000 1.072 219 N CA -0.605 51.758 53.050 -1.144 0.000 0.792 219 N CB 2.078 40.019 38.487 -0.909 0.000 1.425 219 N HN 0.422 nan 8.380 nan 0.000 0.478 220 E N 1.415 121.094 120.200 -0.869 0.000 2.292 220 E HA 0.526 4.870 4.350 -0.009 0.000 0.272 220 E C -1.763 174.683 176.600 -0.257 0.000 0.881 220 E CA -0.739 55.328 56.400 -0.555 0.000 0.754 220 E CB 1.573 30.974 29.700 -0.499 0.000 1.201 220 E HN 0.221 nan 8.360 nan 0.000 0.425 221 V N 2.417 122.409 119.914 0.129 0.000 2.531 221 V HA 0.719 4.833 4.120 -0.009 0.000 0.301 221 V C -0.264 176.030 176.094 0.334 0.000 1.034 221 V CA -0.762 61.706 62.300 0.281 0.000 0.865 221 V CB 1.313 33.336 31.823 0.334 0.000 0.995 221 V HN 0.779 nan 8.190 nan 0.000 0.424 222 A N 3.216 126.171 122.820 0.225 0.000 2.312 222 A HA 0.915 5.230 4.320 -0.009 0.000 0.328 222 A C -0.045 177.633 177.584 0.158 0.000 1.158 222 A CA -0.471 51.661 52.037 0.159 0.000 0.821 222 A CB 1.271 20.344 19.000 0.122 0.000 1.170 222 A HN 0.752 nan 8.150 nan 0.000 0.490 223 T N 1.657 116.278 114.554 0.112 0.000 2.928 223 T HA 0.349 4.693 4.350 -0.009 0.000 0.296 223 T C -0.132 174.615 174.700 0.078 0.000 1.000 223 T CA -0.506 61.655 62.100 0.102 0.000 0.989 223 T CB 1.029 69.976 68.868 0.131 0.000 1.005 223 T HN 0.695 nan 8.240 nan 0.000 0.442 224 R N 2.362 122.905 120.500 0.072 0.000 2.504 224 R HA 0.149 4.484 4.340 -0.009 0.000 0.291 224 R C 0.590 176.847 176.300 -0.071 0.000 0.974 224 R CA -0.183 55.965 56.100 0.081 0.000 1.077 224 R CB -0.094 30.191 30.300 -0.024 0.000 0.926 224 R HN 0.634 nan 8.270 nan 0.000 0.407 225 F N 1.999 121.946 119.950 -0.005 0.000 2.670 225 F HA -0.139 4.383 4.527 -0.009 0.000 0.325 225 F C 0.239 176.028 175.800 -0.018 0.000 1.125 225 F CA -0.058 57.930 58.000 -0.021 0.000 1.345 225 F CB 0.182 39.161 39.000 -0.034 0.000 1.019 225 F HN 0.575 nan 8.300 nan 0.000 0.640 226 N N -2.109 116.570 118.700 -0.035 0.000 3.701 226 N HA 0.483 5.217 4.740 -0.009 0.000 0.328 226 N C -1.607 173.922 175.510 0.031 0.000 1.359 226 N CA -0.012 52.977 53.050 -0.101 0.000 0.622 226 N CB 1.182 39.602 38.487 -0.111 0.000 3.393 226 N HN 0.945 nan 8.380 nan 0.000 0.505 227 T N -0.785 113.787 114.554 0.030 0.000 2.876 227 T HA 0.378 4.722 4.350 -0.009 0.000 0.289 227 T C 1.213 175.982 174.700 0.115 0.000 1.014 227 T CA -0.602 61.546 62.100 0.080 0.000 0.986 227 T CB 1.451 70.352 68.868 0.056 0.000 1.021 227 T HN 0.603 nan 8.240 nan 0.000 0.458 228 M N 1.774 121.496 119.600 0.204 0.000 2.255 228 M HA -0.129 4.346 4.480 -0.009 0.000 0.260 228 M C 2.028 178.424 176.300 0.159 0.000 1.069 228 M CA 2.476 57.871 55.300 0.158 0.000 1.089 228 M CB -2.315 30.395 32.600 0.183 0.000 1.269 228 M HN 0.603 nan 8.290 nan 0.000 0.434 229 T N 0.080 114.732 114.554 0.163 0.000 2.649 229 T HA -0.223 4.122 4.350 -0.009 0.000 0.268 229 T C 1.808 176.615 174.700 0.178 0.000 1.036 229 T CA 2.340 64.541 62.100 0.169 0.000 1.157 229 T CB -0.402 68.511 68.868 0.075 0.000 0.861 229 T HN 0.409 nan 8.240 nan 0.000 0.445 230 K N 0.894 121.360 120.400 0.110 0.000 1.973 230 K HA -0.049 4.266 4.320 -0.009 0.000 0.210 230 K C 2.381 179.035 176.600 0.090 0.000 1.045 230 K CA 1.428 57.765 56.287 0.084 0.000 0.937 230 K CB -0.176 32.344 32.500 0.033 0.000 0.721 230 K HN 0.138 nan 8.250 nan 0.000 0.438 231 K N 0.428 120.861 120.400 0.055 0.000 2.020 231 K HA -0.199 4.115 4.320 -0.009 0.000 0.212 231 K C 1.822 178.492 176.600 0.116 0.000 1.050 231 K CA 1.832 58.139 56.287 0.034 0.000 0.929 231 K CB -0.607 31.867 32.500 -0.044 0.000 0.714 231 K HN 0.245 nan 8.250 nan 0.000 0.443 232 A N 1.928 124.882 122.820 0.223 0.000 1.881 232 A HA -0.316 3.998 4.320 -0.009 0.000 0.219 232 A C 2.023 179.572 177.584 -0.059 0.000 1.215 232 A CA 2.581 54.772 52.037 0.257 0.000 0.648 232 A CB -1.364 17.835 19.000 0.331 0.000 0.832 232 A HN 0.792 nan 8.150 nan 0.000 0.455 233 D N -0.466 120.009 120.400 0.124 0.000 2.263 233 D HA -0.176 4.458 4.640 -0.009 0.000 0.208 233 D C 1.475 177.804 176.300 0.050 0.000 0.971 233 D CA 1.410 55.482 54.000 0.121 0.000 0.867 233 D CB -0.486 40.528 40.800 0.357 0.000 0.929 233 D HN 0.694 nan 8.370 nan 0.000 0.492 234 E N 0.238 120.469 120.200 0.052 0.000 2.106 234 E HA -0.097 4.248 4.350 -0.009 0.000 0.192 234 E C 2.365 178.994 176.600 0.048 0.000 0.984 234 E CA 0.290 56.720 56.400 0.050 0.000 0.806 234 E CB 0.119 29.846 29.700 0.045 0.000 0.750 234 E HN 0.355 nan 8.360 nan 0.000 0.458 235 I N 1.565 122.132 120.570 -0.004 0.000 2.208 235 I HA -0.250 3.915 4.170 -0.009 0.000 0.245 235 I C 2.335 178.410 176.117 -0.069 0.000 1.097 235 I CA 1.275 62.534 61.300 -0.067 0.000 1.363 235 I CB -0.995 36.914 38.000 -0.153 0.000 1.051 235 I HN 0.104 nan 8.210 nan 0.000 0.413 236 Q N 0.278 120.019 119.800 -0.099 0.000 2.152 236 Q HA -0.164 4.171 4.340 -0.009 0.000 0.206 236 Q C 2.128 178.136 176.000 0.012 0.000 0.985 236 Q CA 1.403 57.164 55.803 -0.069 0.000 0.863 236 Q CB -0.270 28.433 28.738 -0.058 0.000 0.904 236 Q HN 0.419 nan 8.270 nan 0.000 0.422 237 I N -1.149 119.448 120.570 0.045 0.000 2.296 237 I HA -0.199 3.966 4.170 -0.009 0.000 0.242 237 I C 2.082 178.260 176.117 0.101 0.000 1.087 237 I CA 0.691 62.041 61.300 0.084 0.000 1.393 237 I CB -1.640 36.400 38.000 0.068 0.000 1.093 237 I HN 0.176 nan 8.210 nan 0.000 0.421 238 Y N 2.625 122.904 120.300 -0.034 0.000 2.133 238 Y HA -0.350 4.194 4.550 -0.009 0.000 0.279 238 Y C 2.546 178.376 175.900 -0.117 0.000 1.209 238 Y CA 2.108 60.175 58.100 -0.054 0.000 1.152 238 Y CB -0.183 38.240 38.460 -0.061 0.000 0.961 238 Y HN 0.083 nan 8.280 nan 0.000 0.512 239 K N -1.059 119.352 120.400 0.019 0.000 1.973 239 K HA -0.242 4.073 4.320 -0.009 0.000 0.210 239 K C 2.026 178.552 176.600 -0.123 0.000 1.045 239 K CA 1.711 57.855 56.287 -0.240 0.000 0.937 239 K CB -1.173 31.086 32.500 -0.402 0.000 0.721 239 K HN 0.465 nan 8.250 nan 0.000 0.438 240 Y N 2.041 122.286 120.300 -0.091 0.000 2.132 240 Y HA -0.320 4.225 4.550 -0.009 0.000 0.280 240 Y C 2.089 177.966 175.900 -0.039 0.000 1.193 240 Y CA 1.404 59.503 58.100 -0.000 0.000 1.157 240 Y CB -0.411 38.058 38.460 0.015 0.000 0.966 240 Y HN -0.182 nan 8.280 nan 0.000 0.511 241 V N -1.021 118.874 119.914 -0.031 0.000 2.307 241 V HA -0.284 3.831 4.120 -0.009 0.000 0.245 241 V C 2.303 178.228 176.094 -0.282 0.000 1.045 241 V CA 1.605 63.808 62.300 -0.163 0.000 1.024 241 V CB -0.537 31.227 31.823 -0.099 0.000 0.651 241 V HN 0.386 nan 8.190 nan 0.000 0.449 242 V N -0.409 119.284 119.914 -0.368 0.000 2.220 242 V HA -0.362 3.753 4.120 -0.009 0.000 0.246 242 V C 2.177 178.070 176.094 -0.335 0.000 1.049 242 V CA 2.651 64.638 62.300 -0.523 0.000 1.003 242 V CB -1.022 30.336 31.823 -0.775 0.000 0.634 242 V HN 0.656 nan 8.190 nan 0.000 0.444 243 H N -0.236 118.716 119.070 -0.197 0.000 2.330 243 H HA -0.272 4.278 4.556 -0.009 0.000 0.290 243 H C 2.374 177.610 175.328 -0.152 0.000 1.111 243 H CA 2.328 58.298 56.048 -0.129 0.000 1.226 243 H CB -0.040 29.685 29.762 -0.062 0.000 1.355 243 H HN 0.482 nan 8.280 nan 0.000 0.485 244 N N -0.725 117.911 118.700 -0.107 0.000 2.148 244 N HA -0.104 4.630 4.740 -0.009 0.000 0.186 244 N C 1.926 177.397 175.510 -0.064 0.000 1.031 244 N CA 1.029 53.979 53.050 -0.166 0.000 0.848 244 N CB 0.126 38.359 38.487 -0.423 0.000 1.005 244 N HN -0.015 nan 8.380 nan 0.000 0.427 245 V N 1.285 121.118 119.914 -0.135 0.000 2.295 245 V HA -0.227 3.887 4.120 -0.009 0.000 0.246 245 V C 2.296 178.337 176.094 -0.088 0.000 1.049 245 V CA 1.907 64.132 62.300 -0.126 0.000 1.024 245 V CB -1.061 30.581 31.823 -0.301 0.000 0.648 245 V HN 0.367 nan 8.190 nan 0.000 0.447 246 A N -0.113 122.613 122.820 -0.157 0.000 1.903 246 A HA -0.362 3.952 4.320 -0.009 0.000 0.219 246 A C 2.288 179.917 177.584 0.074 0.000 1.191 246 A CA 2.532 54.515 52.037 -0.091 0.000 0.638 246 A CB -0.934 17.987 19.000 -0.131 0.000 0.823 246 A HN 0.766 nan 8.150 nan 0.000 0.451 247 H N -0.209 118.856 119.070 -0.008 0.000 2.436 247 H HA -0.010 4.541 4.556 -0.009 0.000 0.294 247 H C 2.094 177.466 175.328 0.073 0.000 1.048 247 H CA 1.529 57.596 56.048 0.033 0.000 1.353 247 H CB -0.298 29.467 29.762 0.005 0.000 1.414 247 H HN 0.560 nan 8.280 nan 0.000 0.536 248 R N -0.362 120.289 120.500 0.252 0.000 2.189 248 R HA -0.078 4.256 4.340 -0.009 0.000 0.223 248 R C 1.702 178.149 176.300 0.246 0.000 1.092 248 R CA 0.816 57.049 56.100 0.223 0.000 0.989 248 R CB -0.414 30.021 30.300 0.225 0.000 0.876 248 R HN 0.287 nan 8.270 nan 0.000 0.457 249 F N -0.899 119.026 119.950 -0.043 0.000 2.234 249 F HA 0.101 4.623 4.527 -0.009 0.000 0.296 249 F C 1.729 177.494 175.800 -0.058 0.000 1.089 249 F CA 0.913 58.888 58.000 -0.041 0.000 1.343 249 F CB 0.585 39.569 39.000 -0.028 0.000 1.040 249 F HN 0.394 nan 8.300 nan 0.000 0.498 250 G N -0.119 108.733 108.800 0.087 0.000 2.870 250 G HA2 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G HA3 -0.084 3.870 3.960 -0.009 0.000 0.216 250 G C -0.092 174.819 174.900 0.019 0.000 0.973 250 G CA -0.635 44.461 45.100 -0.006 0.000 0.807 250 G HN 0.144 nan 8.290 nan 0.000 0.573 251 K N 0.186 120.623 120.400 0.062 0.000 2.280 251 K HA 0.741 5.055 4.320 -0.009 0.000 0.234 251 K C -0.678 175.985 176.600 0.104 0.000 1.028 251 K CA -0.618 55.725 56.287 0.094 0.000 0.882 251 K CB 1.676 34.240 32.500 0.108 0.000 1.194 251 K HN -0.013 nan 8.250 nan 0.000 0.458 252 T N 0.571 115.212 114.554 0.146 0.000 2.867 252 T HA 0.566 4.911 4.350 -0.009 0.000 0.282 252 T C -1.116 173.642 174.700 0.096 0.000 1.000 252 T CA -0.493 61.705 62.100 0.163 0.000 1.042 252 T CB 1.184 70.185 68.868 0.222 0.000 0.973 252 T HN 0.604 nan 8.240 nan 0.000 0.465 253 A N 2.349 125.225 122.820 0.092 0.000 2.350 253 A HA 0.781 5.095 4.320 -0.009 0.000 0.324 253 A C -0.175 177.417 177.584 0.013 0.000 1.118 253 A CA -0.632 51.375 52.037 -0.050 0.000 0.783 253 A CB 1.670 20.549 19.000 -0.202 0.000 1.236 253 A HN 0.687 nan 8.150 nan 0.000 0.457 254 T N 1.218 115.683 114.554 -0.148 0.000 2.928 254 T HA 0.506 4.850 4.350 -0.009 0.000 0.296 254 T C -0.997 173.611 174.700 -0.153 0.000 1.000 254 T CA -0.210 61.880 62.100 -0.017 0.000 0.989 254 T CB 0.045 68.987 68.868 0.123 0.000 1.005 254 T HN 0.359 nan 8.240 nan 0.000 0.442 255 F N 4.728 124.806 119.950 0.213 0.000 2.757 255 F HA 0.317 4.839 4.527 -0.009 0.000 0.292 255 F C 1.093 176.988 175.800 0.157 0.000 1.204 255 F CA -0.658 57.450 58.000 0.180 0.000 1.417 255 F CB -0.590 38.481 39.000 0.119 0.000 1.001 255 F HN 0.471 nan 8.300 nan 0.000 0.508 256 M N -0.551 119.179 119.600 0.217 0.000 2.255 256 M HA 0.381 4.855 4.480 -0.009 0.000 0.336 256 M C -1.868 174.533 176.300 0.169 0.000 1.135 256 M CA -1.643 53.756 55.300 0.164 0.000 1.145 256 M CB 0.350 33.014 32.600 0.106 0.000 1.473 256 M HN -0.265 nan 8.290 nan 0.000 0.462 257 P HA 0.006 nan 4.420 nan 0.000 0.224 257 P C -0.039 177.343 177.300 0.137 0.000 1.157 257 P CA 1.300 64.484 63.100 0.140 0.000 0.799 257 P CB 0.181 31.939 31.700 0.096 0.000 0.809 258 K N -0.600 119.856 120.400 0.093 0.000 3.350 258 K HA 0.214 4.528 4.320 -0.009 0.000 0.167 258 K C -1.887 174.722 176.600 0.015 0.000 1.058 258 K CA -1.351 54.985 56.287 0.082 0.000 0.783 258 K CB 0.537 33.099 32.500 0.104 0.000 0.872 258 K HN -0.184 nan 8.250 nan 0.000 0.561 259 P HA -0.208 nan 4.420 nan 0.000 0.216 259 P C 0.105 177.339 177.300 -0.110 0.000 1.157 259 P CA 1.496 64.530 63.100 -0.109 0.000 0.880 259 P CB 0.068 31.657 31.700 -0.186 0.000 0.791 260 M N -3.283 116.253 119.600 -0.107 0.000 2.690 260 M HA 0.552 5.026 4.480 -0.009 0.000 0.302 260 M C -0.594 175.787 176.300 0.134 0.000 1.234 260 M CA -1.322 53.970 55.300 -0.014 0.000 0.853 260 M CB 1.666 34.228 32.600 -0.064 0.000 1.748 260 M HN -0.294 nan 8.290 nan 0.000 0.469 261 F N 1.495 121.438 119.950 -0.013 0.000 2.405 261 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 261 F C 0.707 176.531 175.800 0.040 0.000 1.121 261 F CA 0.109 58.122 58.000 0.021 0.000 1.112 261 F CB 0.861 39.869 39.000 0.013 0.000 1.126 261 F HN 0.915 nan 8.300 nan 0.000 0.481 262 G N 3.918 112.572 108.800 -0.243 0.000 2.207 262 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.216 262 G C -0.420 174.444 174.900 -0.061 0.000 1.053 262 G CA 0.317 45.210 45.100 -0.346 0.000 0.764 262 G HN 0.786 nan 8.290 nan 0.000 0.495 263 D N -1.486 118.958 120.400 0.072 0.000 2.750 263 D HA 0.322 4.957 4.640 -0.009 0.000 0.142 263 D C 1.345 177.755 176.300 0.183 0.000 1.370 263 D CA 0.243 54.334 54.000 0.153 0.000 1.563 263 D CB 0.236 41.166 40.800 0.218 0.000 1.697 263 D HN 0.035 nan 8.370 nan 0.000 0.188 264 N N -0.737 118.129 118.700 0.277 0.000 1.842 264 N HA 0.078 4.812 4.740 -0.009 0.000 0.226 264 N C -0.319 175.334 175.510 0.238 0.000 1.431 264 N CA 0.745 53.911 53.050 0.192 0.000 0.722 264 N CB 0.963 39.496 38.487 0.077 0.000 1.040 264 N HN 0.360 nan 8.380 nan 0.000 0.534 265 G N 2.645 111.677 108.800 0.386 0.000 2.637 265 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.331 265 G C 0.240 175.292 174.900 0.254 0.000 0.110 265 G CA 1.073 46.389 45.100 0.361 0.000 1.187 265 G HN 0.389 nan 8.290 nan 0.000 0.548 266 S N 1.244 117.105 115.700 0.269 0.000 2.536 266 S HA 0.381 4.845 4.470 -0.009 0.000 0.294 266 S C 0.915 175.602 174.600 0.144 0.000 1.289 266 S CA 0.164 58.444 58.200 0.134 0.000 1.035 266 S CB 1.275 64.573 63.200 0.163 0.000 0.783 266 S HN 1.940 nan 8.310 nan 0.000 0.497 267 G N 0.355 109.220 108.800 0.109 0.000 2.706 267 G HA2 0.558 4.512 3.960 -0.009 0.000 0.297 267 G HA3 0.558 4.512 3.960 -0.009 0.000 0.297 267 G C -1.174 173.787 174.900 0.103 0.000 1.403 267 G CA -1.014 44.163 45.100 0.129 0.000 0.954 267 G HN 0.774 nan 8.290 nan 0.000 0.500 268 M N 2.824 122.492 119.600 0.113 0.000 2.152 268 M HA 0.367 4.842 4.480 -0.009 0.000 0.354 268 M C -0.302 176.090 176.300 0.154 0.000 1.173 268 M CA -0.509 54.841 55.300 0.082 0.000 1.110 268 M CB -0.232 32.391 32.600 0.039 0.000 1.366 268 M HN 0.650 nan 8.290 nan 0.000 0.415 269 H N 2.924 121.995 119.070 0.002 0.000 2.790 269 H HA 0.248 4.798 4.556 -0.009 0.000 0.358 269 H C -0.534 174.794 175.328 0.001 0.000 1.103 269 H CA -0.552 55.493 56.048 -0.005 0.000 1.426 269 H CB 0.611 30.353 29.762 -0.034 0.000 1.424 269 H HN 0.789 nan 8.280 nan 0.000 0.599 270 C N 2.823 122.215 119.300 0.154 0.000 2.397 270 C HA 0.330 4.785 4.460 -0.009 0.000 0.325 270 C C -0.124 175.008 174.990 0.236 0.000 1.201 270 C CA -1.118 58.028 59.018 0.212 0.000 1.377 270 C CB -0.444 27.520 27.740 0.373 0.000 2.038 270 C HN 0.829 nan 8.230 nan 0.000 0.457 271 H N 3.593 122.697 119.070 0.057 0.000 2.487 271 H HA 0.738 5.288 4.556 -0.009 0.000 0.333 271 H C 0.212 175.416 175.328 -0.207 0.000 1.114 271 H CA -0.328 55.685 56.048 -0.058 0.000 1.310 271 H CB 1.290 31.021 29.762 -0.052 0.000 1.462 271 H HN 0.834 nan 8.280 nan 0.000 0.516 272 M N 0.795 120.242 119.600 -0.255 0.000 2.833 272 M HA 0.519 4.993 4.480 -0.009 0.000 0.270 272 M C -1.530 174.250 176.300 -0.866 0.000 1.209 272 M CA -0.899 54.018 55.300 -0.639 0.000 0.826 272 M CB 2.708 34.751 32.600 -0.929 0.000 1.657 272 M HN 0.600 nan 8.290 nan 0.000 0.492 273 S N 1.369 116.404 115.700 -1.110 0.000 2.675 273 S HA 0.574 5.038 4.470 -0.009 0.000 0.297 273 S C -1.950 172.067 174.600 -0.972 0.000 1.035 273 S CA -0.945 56.267 58.200 -1.647 0.000 0.852 273 S CB 1.107 63.627 63.200 -1.135 0.000 1.051 273 S HN 1.116 nan 8.310 nan 0.000 0.451 274 L N 1.734 122.444 121.223 -0.855 0.000 2.334 274 L HA 1.115 5.450 4.340 -0.009 0.000 0.270 274 L C 0.290 177.128 176.870 -0.054 0.000 1.018 274 L CA -0.738 53.976 54.840 -0.209 0.000 0.811 274 L CB 0.895 42.950 42.059 -0.008 0.000 1.271 274 L HN 1.130 nan 8.230 nan 0.000 0.443 275 A N 0.436 123.246 122.820 -0.018 0.000 2.515 275 A HA 0.807 5.121 4.320 -0.009 0.000 0.296 275 A C 0.104 177.703 177.584 0.025 0.000 1.094 275 A CA -0.472 51.569 52.037 0.005 0.000 0.718 275 A CB 1.937 20.923 19.000 -0.024 0.000 1.307 275 A HN 0.614 nan 8.150 nan 0.000 0.408 276 K N 0.257 120.671 120.400 0.023 0.000 2.218 276 K HA 0.170 4.484 4.320 -0.009 0.000 0.222 276 K C 1.198 177.806 176.600 0.014 0.000 1.030 276 K CA 1.221 57.521 56.287 0.021 0.000 0.946 276 K CB -0.414 32.098 32.500 0.019 0.000 1.000 276 K HN 0.753 nan 8.250 nan 0.000 0.461 277 N N -0.886 117.819 118.700 0.009 0.000 2.335 277 N HA 0.055 4.789 4.740 -0.009 0.000 0.197 277 N C 0.660 176.174 175.510 0.006 0.000 1.045 277 N CA 1.168 54.222 53.050 0.007 0.000 0.928 277 N CB 0.243 38.732 38.487 0.004 0.000 1.118 277 N HN 0.338 nan 8.380 nan 0.000 0.471 278 G N 1.223 110.024 108.800 0.002 0.000 5.252 278 G HA2 0.203 4.157 3.960 -0.009 0.000 0.214 278 G HA3 0.203 4.157 3.960 -0.009 0.000 0.214 278 G C -0.829 174.067 174.900 -0.007 0.000 0.817 278 G CA -0.227 44.873 45.100 0.000 0.000 0.715 278 G HN 0.258 nan 8.290 nan 0.000 0.480 279 T N -1.409 113.141 114.554 -0.006 0.000 2.949 279 T HA 0.421 4.766 4.350 -0.009 0.000 0.300 279 T C -0.436 174.264 174.700 -0.001 0.000 0.988 279 T CA -0.980 61.117 62.100 -0.005 0.000 0.993 279 T CB 0.947 69.816 68.868 0.002 0.000 0.984 279 T HN 0.332 nan 8.240 nan 0.000 0.442 280 N N 4.172 122.868 118.700 -0.007 0.000 2.558 280 N HA 0.208 4.943 4.740 -0.009 0.000 0.233 280 N C 1.038 176.590 175.510 0.069 0.000 1.038 280 N CA -1.098 51.956 53.050 0.006 0.000 0.934 280 N CB 0.847 39.300 38.487 -0.056 0.000 1.175 280 N HN 0.452 nan 8.380 nan 0.000 0.512 281 L N -1.110 120.169 121.223 0.094 0.000 2.922 281 L HA 0.036 4.370 4.340 -0.009 0.000 0.255 281 L C 0.222 177.168 176.870 0.125 0.000 1.165 281 L CA 0.648 55.540 54.840 0.088 0.000 0.875 281 L CB -1.990 40.107 42.059 0.064 0.000 1.075 281 L HN 0.491 nan 8.230 nan 0.000 0.453 282 F N -0.532 119.369 119.950 -0.082 0.000 2.714 282 F HA 0.265 4.787 4.527 -0.009 0.000 0.294 282 F C 1.884 177.636 175.800 -0.079 0.000 1.120 282 F CA -0.033 57.907 58.000 -0.100 0.000 1.398 282 F CB 0.155 39.052 39.000 -0.172 0.000 1.120 282 F HN 0.199 nan 8.300 nan 0.000 0.589 283 S N -0.891 114.858 115.700 0.082 0.000 2.661 283 S HA 0.672 5.136 4.470 -0.009 0.000 0.265 283 S C 0.342 174.944 174.600 0.004 0.000 1.225 283 S CA 0.360 58.573 58.200 0.021 0.000 0.986 283 S CB 0.667 63.867 63.200 0.001 0.000 1.008 283 S HN 0.544 nan 8.310 nan 0.000 0.565 284 G N 1.156 109.953 108.800 -0.005 0.000 2.302 284 G HA2 0.125 4.079 3.960 -0.009 0.000 0.264 284 G HA3 0.125 4.079 3.960 -0.009 0.000 0.264 284 G C -1.521 173.376 174.900 -0.005 0.000 1.335 284 G CA -0.026 45.072 45.100 -0.003 0.000 0.982 284 G HN 0.832 nan 8.290 nan 0.000 0.473 285 D N 0.172 120.574 120.400 0.005 0.000 2.549 285 D HA 0.500 5.134 4.640 -0.009 0.000 0.270 285 D C 0.146 176.465 176.300 0.032 0.000 1.181 285 D CA 0.326 54.333 54.000 0.012 0.000 1.070 285 D CB 1.558 42.367 40.800 0.016 0.000 1.154 285 D HN 1.548 nan 8.370 nan 0.000 0.602 286 K N -0.173 120.260 120.400 0.054 0.000 6.320 286 K HA -0.245 4.069 4.320 -0.009 0.000 0.744 286 K C -1.436 175.261 176.600 0.162 0.000 1.766 286 K CA -0.264 56.084 56.287 0.101 0.000 1.669 286 K CB -2.136 30.416 32.500 0.087 0.000 2.014 286 K HN 0.654 nan 8.250 nan 0.000 0.322 287 Y N 1.469 121.782 120.300 0.021 0.000 2.666 287 Y HA -0.189 4.355 4.550 -0.009 0.000 0.047 287 Y C 0.678 176.587 175.900 0.016 0.000 1.851 287 Y CA 2.140 60.260 58.100 0.032 0.000 1.295 287 Y CB -1.220 37.271 38.460 0.051 0.000 1.947 287 Y HN 1.884 nan 8.280 nan 0.000 0.279 288 A N 2.969 125.490 122.820 -0.499 0.000 2.783 288 A HA 0.148 4.462 4.320 -0.009 0.000 0.292 288 A C 2.487 179.927 177.584 -0.240 0.000 1.495 288 A CA 2.351 54.097 52.037 -0.485 0.000 0.787 288 A CB -1.890 16.570 19.000 -0.899 0.000 1.017 288 A HN 3.117 nan 8.150 nan 0.000 0.516 289 G N -2.250 106.473 108.800 -0.129 0.000 2.512 289 G HA2 0.103 4.058 3.960 -0.009 0.000 0.254 289 G HA3 0.103 4.058 3.960 -0.009 0.000 0.254 289 G C 0.353 175.218 174.900 -0.058 0.000 1.199 289 G CA 0.171 45.226 45.100 -0.074 0.000 0.941 289 G HN 2.202 nan 8.290 nan 0.000 0.569 290 L N -1.987 119.210 121.223 -0.044 0.000 5.435 290 L HA 0.123 4.457 4.340 -0.009 0.000 0.289 290 L C 0.532 177.394 176.870 -0.013 0.000 1.068 290 L CA 1.779 56.602 54.840 -0.027 0.000 1.213 290 L CB -0.858 41.177 42.059 -0.040 0.000 1.970 290 L HN 2.884 nan 8.230 nan 0.000 0.824 291 S N -2.271 113.415 115.700 -0.023 0.000 2.608 291 S HA 0.415 4.880 4.470 -0.009 0.000 0.285 291 S C -0.002 174.605 174.600 0.012 0.000 1.108 291 S CA -0.069 58.129 58.200 -0.004 0.000 0.858 291 S CB 1.592 64.780 63.200 -0.019 0.000 1.077 291 S HN 0.764 nan 8.310 nan 0.000 0.450 292 E N 1.494 121.744 120.200 0.083 0.000 2.351 292 E HA -0.333 4.011 4.350 -0.009 0.000 0.249 292 E C 1.892 178.700 176.600 0.347 0.000 1.062 292 E CA 2.959 59.510 56.400 0.252 0.000 1.066 292 E CB -0.415 29.390 29.700 0.175 0.000 0.955 292 E HN 0.658 nan 8.360 nan 0.000 0.504 293 Q N -0.640 119.226 119.800 0.110 0.000 2.045 293 Q HA -0.371 3.963 4.340 -0.009 0.000 0.215 293 Q C 2.178 178.122 176.000 -0.095 0.000 1.026 293 Q CA 2.216 58.005 55.803 -0.024 0.000 0.885 293 Q CB -0.962 27.689 28.738 -0.146 0.000 0.984 293 Q HN 0.481 nan 8.270 nan 0.000 0.414 294 A N 0.805 123.371 122.820 -0.425 0.000 1.881 294 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 294 A C 2.286 179.739 177.584 -0.218 0.000 1.215 294 A CA 2.194 53.815 52.037 -0.693 0.000 0.648 294 A CB -1.043 17.686 19.000 -0.451 0.000 0.832 294 A HN 0.315 nan 8.150 nan 0.000 0.455 295 L N -1.694 119.446 121.223 -0.138 0.000 2.034 295 L HA -0.295 4.039 4.340 -0.009 0.000 0.217 295 L C 2.544 179.258 176.870 -0.259 0.000 1.077 295 L CA 2.334 57.033 54.840 -0.235 0.000 0.769 295 L CB -1.174 40.742 42.059 -0.238 0.000 0.890 295 L HN 0.565 nan 8.230 nan 0.000 0.435 296 Y N -2.918 117.367 120.300 -0.024 0.000 2.207 296 Y HA -0.306 4.238 4.550 -0.009 0.000 0.287 296 Y C 2.448 178.350 175.900 0.004 0.000 1.156 296 Y CA 1.534 59.639 58.100 0.007 0.000 1.182 296 Y CB -0.768 37.700 38.460 0.014 0.000 0.979 296 Y HN 0.080 nan 8.280 nan 0.000 0.521 297 Y N 0.307 120.629 120.300 0.037 0.000 2.060 297 Y HA -0.290 4.254 4.550 -0.009 0.000 0.276 297 Y C 2.282 178.207 175.900 0.043 0.000 1.127 297 Y CA 1.859 59.992 58.100 0.056 0.000 1.104 297 Y CB -0.705 37.744 38.460 -0.018 0.000 0.983 297 Y HN -0.037 nan 8.280 nan 0.000 0.483 298 I N 0.389 121.065 120.570 0.176 0.000 2.285 298 I HA -0.388 3.777 4.170 -0.009 0.000 0.253 298 I C 2.537 178.665 176.117 0.018 0.000 1.104 298 I CA 1.722 63.063 61.300 0.068 0.000 1.372 298 I CB -1.210 36.713 38.000 -0.128 0.000 1.057 298 I HN 0.383 nan 8.210 nan 0.000 0.431 299 G N 0.264 109.036 108.800 -0.046 0.000 2.524 299 G HA2 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G HA3 -0.142 3.812 3.960 -0.009 0.000 0.215 299 G C 1.812 176.677 174.900 -0.058 0.000 1.239 299 G CA 0.817 45.874 45.100 -0.071 0.000 0.798 299 G HN 0.489 nan 8.290 nan 0.000 0.557 300 G N 0.645 109.414 108.800 -0.051 0.000 2.649 300 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.220 300 G C 1.827 176.710 174.900 -0.029 0.000 1.189 300 G CA 2.460 47.529 45.100 -0.051 0.000 0.777 300 G HN 0.452 nan 8.290 nan 0.000 0.602 301 V N 1.961 121.878 119.914 0.004 0.000 2.214 301 V HA -0.229 3.885 4.120 -0.009 0.000 0.244 301 V C 2.782 178.908 176.094 0.054 0.000 1.045 301 V CA 1.751 64.112 62.300 0.101 0.000 0.993 301 V CB -0.889 31.043 31.823 0.182 0.000 0.633 301 V HN 0.343 nan 8.190 nan 0.000 0.449 302 I N 0.194 120.797 120.570 0.056 0.000 2.182 302 I HA -0.377 3.788 4.170 -0.009 0.000 0.248 302 I C 2.540 178.594 176.117 -0.104 0.000 1.073 302 I CA 2.661 63.966 61.300 0.009 0.000 1.335 302 I CB -1.034 36.977 38.000 0.018 0.000 1.031 302 I HN 0.433 nan 8.210 nan 0.000 0.420 303 K N 1.000 121.270 120.400 -0.218 0.000 1.978 303 K HA -0.155 4.160 4.320 -0.009 0.000 0.214 303 K C 1.746 178.004 176.600 -0.570 0.000 1.049 303 K CA 1.562 57.580 56.287 -0.448 0.000 0.939 303 K CB -0.211 31.892 32.500 -0.660 0.000 0.721 303 K HN 0.462 nan 8.250 nan 0.000 0.441 304 H N -0.395 118.521 119.070 -0.258 0.000 2.568 304 H HA 0.328 4.878 4.556 -0.009 0.000 0.302 304 H C 1.266 176.506 175.328 -0.147 0.000 1.065 304 H CA 0.338 56.197 56.048 -0.314 0.000 1.140 304 H CB 0.214 29.485 29.762 -0.819 0.000 1.474 304 H HN 0.323 nan 8.280 nan 0.000 0.545 305 A N 2.170 124.974 122.820 -0.027 0.000 1.881 305 A HA -0.310 4.004 4.320 -0.009 0.000 0.219 305 A C 2.320 179.903 177.584 -0.002 0.000 1.215 305 A CA 1.924 53.975 52.037 0.024 0.000 0.648 305 A CB -0.304 18.677 19.000 -0.031 0.000 0.832 305 A HN 0.371 nan 8.150 nan 0.000 0.455 306 K N -0.675 119.710 120.400 -0.024 0.000 2.000 306 K HA -0.193 4.121 4.320 -0.009 0.000 0.218 306 K C 2.377 179.019 176.600 0.069 0.000 1.053 306 K CA 1.473 57.763 56.287 0.004 0.000 0.946 306 K CB -0.628 31.869 32.500 -0.006 0.000 0.723 306 K HN 0.475 nan 8.250 nan 0.000 0.446 307 A N 2.289 125.168 122.820 0.098 0.000 1.927 307 A HA -0.220 4.094 4.320 -0.009 0.000 0.220 307 A C 2.238 179.927 177.584 0.175 0.000 1.185 307 A CA 2.065 54.194 52.037 0.153 0.000 0.639 307 A CB -0.999 18.136 19.000 0.225 0.000 0.820 307 A HN 0.394 nan 8.150 nan 0.000 0.451 308 I N 0.403 121.094 120.570 0.202 0.000 2.099 308 I HA -0.297 3.867 4.170 -0.009 0.000 0.239 308 I C 1.951 178.210 176.117 0.236 0.000 1.066 308 I CA 2.123 63.571 61.300 0.246 0.000 1.324 308 I CB -1.569 36.625 38.000 0.324 0.000 1.037 308 I HN 0.498 nan 8.210 nan 0.000 0.401 309 N N 2.650 121.478 118.700 0.213 0.000 2.588 309 N HA -0.110 4.624 4.740 -0.009 0.000 0.190 309 N C 1.517 177.167 175.510 0.234 0.000 1.094 309 N CA 1.347 54.519 53.050 0.202 0.000 0.921 309 N CB -0.610 37.891 38.487 0.023 0.000 0.959 309 N HN 0.480 nan 8.380 nan 0.000 0.448 310 A N 0.099 123.050 122.820 0.217 0.000 2.016 310 A HA 0.160 4.474 4.320 -0.009 0.000 0.217 310 A C 2.131 179.890 177.584 0.292 0.000 1.162 310 A CA 0.433 52.625 52.037 0.257 0.000 0.662 310 A CB -0.300 18.823 19.000 0.205 0.000 0.812 310 A HN 0.328 nan 8.150 nan 0.000 0.450 311 L N -1.641 119.678 121.223 0.160 0.000 2.221 311 L HA 0.138 4.472 4.340 -0.009 0.000 0.202 311 L C 1.853 178.771 176.870 0.079 0.000 1.074 311 L CA 1.150 56.001 54.840 0.019 0.000 0.795 311 L CB -0.110 41.886 42.059 -0.105 0.000 0.960 311 L HN 0.376 nan 8.230 nan 0.000 0.458 312 A N -0.246 122.653 122.820 0.131 0.000 2.965 312 A HA 0.323 4.637 4.320 -0.009 0.000 0.304 312 A C -0.323 177.343 177.584 0.137 0.000 1.214 312 A CA -0.119 51.986 52.037 0.114 0.000 0.977 312 A CB -0.278 18.802 19.000 0.132 0.000 1.127 312 A HN 0.401 nan 8.150 nan 0.000 0.572 313 N N 0.291 119.055 118.700 0.107 0.000 2.968 313 N HA 0.176 4.911 4.740 -0.009 0.000 0.192 313 N C -3.462 172.076 175.510 0.047 0.000 1.357 313 N CA -0.317 52.719 53.050 -0.022 0.000 1.069 313 N CB 1.236 39.601 38.487 -0.204 0.000 1.596 313 N HN 0.207 nan 8.380 nan 0.000 0.588 314 P HA 0.359 nan 4.420 nan 0.000 0.314 314 P C -0.476 176.892 177.300 0.113 0.000 1.306 314 P CA 0.156 63.350 63.100 0.157 0.000 0.782 314 P CB 0.231 32.029 31.700 0.163 0.000 1.337 315 T N -2.922 111.692 114.554 0.100 0.000 0.626 315 T HA -0.211 4.134 4.350 -0.009 0.000 0.764 315 T C 0.920 175.699 174.700 0.132 0.000 0.991 315 T CA 1.005 63.153 62.100 0.080 0.000 4.028 315 T CB -2.469 66.424 68.868 0.042 0.000 2.274 315 T HN 0.581 nan 8.240 nan 0.000 0.391 316 T N 3.579 118.227 114.554 0.157 0.000 2.575 316 T HA -0.449 3.896 4.350 -0.009 0.000 0.228 316 T C 1.708 176.522 174.700 0.189 0.000 1.332 316 T CA 2.776 64.984 62.100 0.180 0.000 1.074 316 T CB -1.147 67.764 68.868 0.072 0.000 0.806 316 T HN 0.998 nan 8.240 nan 0.000 0.475 317 N N -0.105 118.654 118.700 0.098 0.000 2.069 317 N HA -0.223 4.512 4.740 -0.009 0.000 0.196 317 N C 2.024 177.580 175.510 0.076 0.000 1.024 317 N CA 1.697 54.790 53.050 0.073 0.000 0.869 317 N CB -0.352 38.158 38.487 0.038 0.000 1.035 317 N HN 0.345 nan 8.380 nan 0.000 0.434 318 S N -0.731 114.994 115.700 0.042 0.000 2.406 318 S HA -0.265 4.199 4.470 -0.009 0.000 0.242 318 S C 1.396 175.887 174.600 -0.182 0.000 1.079 318 S CA 1.813 59.948 58.200 -0.108 0.000 1.133 318 S CB -0.619 62.442 63.200 -0.233 0.000 1.005 318 S HN 0.552 nan 8.310 nan 0.000 0.443 319 Y N 1.062 121.399 120.300 0.062 0.000 2.583 319 Y HA 0.183 4.728 4.550 -0.010 0.000 0.293 319 Y C 2.116 178.046 175.900 0.050 0.000 1.157 319 Y CA 0.477 58.608 58.100 0.051 0.000 1.315 319 Y CB -0.031 38.446 38.460 0.028 0.000 1.021 319 Y HN 0.235 nan 8.280 nan 0.000 0.536 320 K N 0.417 120.909 120.400 0.153 0.000 2.459 320 K HA -0.023 4.291 4.320 -0.009 0.000 0.193 320 K C 1.854 178.528 176.600 0.122 0.000 1.030 320 K CA 0.540 56.896 56.287 0.114 0.000 1.026 320 K CB 0.128 32.676 32.500 0.080 0.000 0.809 320 K HN 0.478 nan 8.250 nan 0.000 0.504 321 R N -0.073 120.496 120.500 0.114 0.000 2.167 321 R HA 0.095 4.430 4.340 -0.009 0.000 0.201 321 R C 1.171 177.545 176.300 0.122 0.000 1.024 321 R CA 0.190 56.364 56.100 0.123 0.000 1.053 321 R CB -0.332 30.034 30.300 0.109 0.000 0.987 321 R HN -0.056 nan 8.270 nan 0.000 0.493 322 L N 2.698 123.983 121.223 0.103 0.000 2.855 322 L HA 0.216 4.551 4.340 -0.009 0.000 0.245 322 L C -0.468 176.491 176.870 0.148 0.000 1.276 322 L CA -0.243 54.666 54.840 0.115 0.000 1.118 322 L CB 0.918 43.009 42.059 0.054 0.000 1.444 322 L HN 0.010 nan 8.230 nan 0.000 0.440 323 V N 0.901 120.898 119.914 0.139 0.000 2.546 323 V HA 0.229 4.343 4.120 -0.009 0.000 0.284 323 V C -1.775 174.396 176.094 0.129 0.000 1.050 323 V CA -1.664 60.711 62.300 0.125 0.000 0.981 323 V CB 1.332 33.229 31.823 0.123 0.000 0.990 323 V HN 0.160 nan 8.190 nan 0.000 0.474 324 P HA 0.074 nan 4.420 nan 0.000 0.256 324 P C 0.372 177.766 177.300 0.157 0.000 1.173 324 P CA 0.708 63.878 63.100 0.117 0.000 0.768 324 P CB 0.410 32.160 31.700 0.084 0.000 0.758 325 G N 2.152 111.083 108.800 0.217 0.000 3.157 325 G HA2 0.388 4.342 3.960 -0.009 0.000 0.206 325 G HA3 0.388 4.342 3.960 -0.009 0.000 0.206 325 G C -0.009 175.243 174.900 0.586 0.000 1.903 325 G CA 0.318 45.650 45.100 0.387 0.000 0.771 325 G HN 0.596 nan 8.290 nan 0.000 0.750 326 Y N -4.306 116.041 120.300 0.079 0.000 3.153 326 Y HA 0.203 4.747 4.550 -0.010 0.000 0.359 326 Y C 1.401 177.354 175.900 0.088 0.000 0.935 326 Y CA 0.559 58.711 58.100 0.086 0.000 0.896 326 Y CB -0.241 38.267 38.460 0.080 0.000 1.311 326 Y HN 0.268 nan 8.280 nan 0.000 0.486 327 E N 2.762 122.627 120.200 -0.558 0.000 2.079 327 E HA 0.384 4.728 4.350 -0.009 0.000 0.191 327 E C 1.042 177.581 176.600 -0.101 0.000 0.961 327 E CA 0.968 57.040 56.400 -0.546 0.000 0.823 327 E CB -0.066 29.269 29.700 -0.608 0.000 0.789 327 E HN 0.439 nan 8.360 nan 0.000 0.459 328 A N 3.724 126.561 122.820 0.028 0.000 2.492 328 A HA 0.183 4.497 4.320 -0.009 0.000 0.254 328 A C -2.139 175.512 177.584 0.111 0.000 1.091 328 A CA -0.819 51.281 52.037 0.106 0.000 0.768 328 A CB -0.138 18.956 19.000 0.155 0.000 1.028 328 A HN -0.021 nan 8.150 nan 0.000 0.498 329 P HA 0.228 nan 4.420 nan 0.000 0.245 329 P C 0.241 177.628 177.300 0.145 0.000 1.740 329 P CA -0.140 63.038 63.100 0.129 0.000 1.125 329 P CB 0.571 32.353 31.700 0.137 0.000 1.747 330 V N -0.371 119.608 119.914 0.109 0.000 3.432 330 V HA 0.285 4.400 4.120 -0.009 0.000 0.298 330 V C 0.758 176.882 176.094 0.049 0.000 1.464 330 V CA -0.004 62.338 62.300 0.070 0.000 1.046 330 V CB -0.205 31.665 31.823 0.078 0.000 0.887 330 V HN 0.137 nan 8.190 nan 0.000 0.441 331 M N 1.603 121.242 119.600 0.065 0.000 2.242 331 M HA 0.433 4.907 4.480 -0.009 0.000 0.344 331 M C -0.717 175.614 176.300 0.051 0.000 1.140 331 M CA -0.141 55.185 55.300 0.044 0.000 1.160 331 M CB 1.374 33.999 32.600 0.042 0.000 1.491 331 M HN 0.163 nan 8.290 nan 0.000 0.459 332 L N 2.851 124.090 121.223 0.026 0.000 2.417 332 L HA 0.563 4.897 4.340 -0.009 0.000 0.258 332 L C 0.117 177.003 176.870 0.027 0.000 1.088 332 L CA 0.080 54.949 54.840 0.047 0.000 0.975 332 L CB -0.038 42.035 42.059 0.023 0.000 1.341 332 L HN 0.843 nan 8.230 nan 0.000 0.431 333 A N 1.348 124.191 122.820 0.037 0.000 2.529 333 A HA 0.908 5.222 4.320 -0.009 0.000 0.296 333 A C -1.764 175.848 177.584 0.047 0.000 1.205 333 A CA -0.521 51.478 52.037 -0.063 0.000 0.671 333 A CB 1.364 20.253 19.000 -0.185 0.000 1.301 333 A HN 0.363 nan 8.150 nan 0.000 0.450 334 Y N -2.936 117.379 120.300 0.026 0.000 2.553 334 Y HA 0.853 5.397 4.550 -0.009 0.000 0.347 334 Y C 0.465 176.435 175.900 0.117 0.000 1.019 334 Y CA -0.193 57.955 58.100 0.079 0.000 1.032 334 Y CB 1.845 40.360 38.460 0.090 0.000 1.284 334 Y HN 0.636 nan 8.280 nan 0.000 0.466 335 S N 0.420 116.303 115.700 0.305 0.000 3.050 335 S HA 0.408 4.873 4.470 -0.009 0.000 0.261 335 S C 0.830 175.558 174.600 0.212 0.000 1.057 335 S CA 0.663 59.006 58.200 0.239 0.000 1.012 335 S CB -0.278 62.977 63.200 0.091 0.000 0.919 335 S HN 1.984 nan 8.310 nan 0.000 0.429 336 A N 1.246 124.140 122.820 0.123 0.000 3.168 336 A HA -0.141 4.174 4.320 -0.009 0.000 0.249 336 A C 0.605 178.218 177.584 0.048 0.000 1.280 336 A CA 1.866 53.931 52.037 0.047 0.000 1.128 336 A CB -2.076 16.925 19.000 0.003 0.000 1.160 336 A HN 0.974 nan 8.150 nan 0.000 0.900 337 R N -3.334 117.204 120.500 0.064 0.000 4.837 337 R HA 0.202 4.536 4.340 -0.009 0.000 0.225 337 R C 0.250 176.581 176.300 0.053 0.000 0.896 337 R CA -0.109 56.023 56.100 0.054 0.000 0.587 337 R CB -0.632 29.698 30.300 0.049 0.000 2.075 337 R HN 0.805 nan 8.270 nan 0.000 0.355 338 N N 2.371 121.098 118.700 0.044 0.000 2.828 338 N HA -0.213 4.522 4.740 -0.009 0.000 0.277 338 N C 0.153 175.687 175.510 0.039 0.000 0.971 338 N CA 0.995 54.065 53.050 0.035 0.000 0.861 338 N CB 0.027 38.522 38.487 0.014 0.000 0.925 338 N HN 0.442 nan 8.380 nan 0.000 0.585 339 R N 0.786 121.312 120.500 0.042 0.000 3.564 339 R HA -0.069 4.265 4.340 -0.009 0.000 0.211 339 R C 1.116 177.445 176.300 0.048 0.000 0.862 339 R CA 1.298 57.424 56.100 0.043 0.000 1.169 339 R CB -1.029 29.291 30.300 0.033 0.000 0.784 339 R HN 0.399 nan 8.270 nan 0.000 0.444 340 S N -2.726 113.004 115.700 0.051 0.000 1.929 340 S HA -0.239 4.226 4.470 -0.009 0.000 0.234 340 S C 0.143 174.789 174.600 0.077 0.000 1.022 340 S CA 1.340 59.585 58.200 0.076 0.000 1.520 340 S CB -1.821 61.431 63.200 0.086 0.000 1.942 340 S HN 1.287 nan 8.310 nan 0.000 0.555 341 A N 1.864 124.722 122.820 0.065 0.000 2.410 341 A HA 0.585 4.899 4.320 -0.009 0.000 0.292 341 A C 1.169 178.811 177.584 0.097 0.000 1.232 341 A CA 0.809 52.886 52.037 0.066 0.000 0.893 341 A CB 0.120 19.150 19.000 0.050 0.000 1.131 341 A HN 1.364 nan 8.150 nan 0.000 0.530 342 S N 2.604 118.387 115.700 0.137 0.000 2.555 342 S HA 0.081 4.546 4.470 -0.009 0.000 0.230 342 S C 0.498 175.210 174.600 0.187 0.000 0.978 342 S CA 0.516 58.843 58.200 0.213 0.000 0.934 342 S CB -0.353 63.059 63.200 0.353 0.000 0.766 342 S HN 0.546 nan 8.310 nan 0.000 0.533 343 I N 1.695 122.362 120.570 0.161 0.000 2.439 343 I HA 0.452 4.616 4.170 -0.009 0.000 0.285 343 I C -0.269 175.936 176.117 0.146 0.000 1.021 343 I CA -0.448 60.948 61.300 0.159 0.000 1.091 343 I CB 1.817 39.954 38.000 0.229 0.000 1.242 343 I HN 0.138 nan 8.210 nan 0.000 0.439 344 R N 7.374 127.922 120.500 0.080 0.000 2.437 344 R HA 0.536 4.870 4.340 -0.009 0.000 0.310 344 R C -0.630 175.684 176.300 0.023 0.000 0.955 344 R CA -0.628 55.510 56.100 0.065 0.000 0.851 344 R CB 1.304 31.624 30.300 0.032 0.000 1.161 344 R HN 0.581 nan 8.270 nan 0.000 0.446 345 I N 3.771 124.366 120.570 0.042 0.000 2.310 345 I HA 0.444 4.609 4.170 -0.009 0.000 0.287 345 I C -2.477 173.600 176.117 -0.066 0.000 1.073 345 I CA -3.253 58.029 61.300 -0.030 0.000 1.216 345 I CB 0.258 38.248 38.000 -0.016 0.000 1.415 345 I HN 0.460 nan 8.210 nan 0.000 0.480 346 P HA 0.011 nan 4.420 nan 0.000 0.270 346 P C 0.612 177.854 177.300 -0.098 0.000 1.223 346 P CA 0.019 63.063 63.100 -0.093 0.000 0.785 346 P CB 1.524 33.135 31.700 -0.147 0.000 0.923 347 V N 2.387 122.257 119.914 -0.073 0.000 4.170 347 V HA -0.097 4.017 4.120 -0.009 0.000 0.295 347 V C 1.158 177.198 176.094 -0.091 0.000 1.025 347 V CA 1.783 64.036 62.300 -0.079 0.000 1.092 347 V CB 0.096 31.888 31.823 -0.052 0.000 1.173 347 V HN 0.567 nan 8.190 nan 0.000 0.466 348 V N -2.424 117.441 119.914 -0.082 0.000 4.732 348 V HA 0.772 4.886 4.120 -0.009 0.000 0.145 348 V C 1.036 177.087 176.094 -0.072 0.000 1.249 348 V CA 1.045 63.293 62.300 -0.086 0.000 1.164 348 V CB -0.546 31.220 31.823 -0.095 0.000 1.415 348 V HN 2.718 nan 8.190 nan 0.000 0.617 349 A N 0.803 123.585 122.820 -0.062 0.000 4.951 349 A HA -0.136 4.179 4.320 -0.009 0.000 0.255 349 A C 0.714 178.267 177.584 -0.052 0.000 2.318 349 A CA 0.843 52.849 52.037 -0.051 0.000 0.714 349 A CB -2.419 16.552 19.000 -0.048 0.000 1.005 349 A HN 2.163 nan 8.150 nan 0.000 0.316 350 S N 2.615 118.283 115.700 -0.052 0.000 2.555 350 S HA 0.385 4.849 4.470 -0.009 0.000 0.293 350 S C -0.887 173.676 174.600 -0.062 0.000 1.248 350 S CA -0.027 58.142 58.200 -0.052 0.000 1.096 350 S CB 0.592 63.760 63.200 -0.055 0.000 0.881 350 S HN 0.763 nan 8.310 nan 0.000 0.498 351 P HA -0.157 nan 4.420 nan 0.000 0.221 351 P C 1.204 178.467 177.300 -0.062 0.000 1.145 351 P CA 0.697 63.766 63.100 -0.052 0.000 0.795 351 P CB 0.171 31.848 31.700 -0.037 0.000 0.775 352 K N 0.508 120.871 120.400 -0.062 0.000 2.144 352 K HA -0.124 4.191 4.320 -0.009 0.000 0.209 352 K C 1.177 177.713 176.600 -0.106 0.000 1.047 352 K CA 1.434 57.678 56.287 -0.071 0.000 0.927 352 K CB -0.576 31.887 32.500 -0.062 0.000 0.716 352 K HN 0.173 nan 8.250 nan 0.000 0.454 353 A N 1.426 124.174 122.820 -0.121 0.000 2.893 353 A HA 0.425 4.740 4.320 -0.009 0.000 0.333 353 A C -0.780 176.711 177.584 -0.155 0.000 1.152 353 A CA -0.667 51.267 52.037 -0.171 0.000 0.782 353 A CB 0.548 19.428 19.000 -0.200 0.000 1.108 353 A HN 0.055 nan 8.150 nan 0.000 0.469 354 R N 1.144 121.559 120.500 -0.141 0.000 2.514 354 R HA 0.825 5.160 4.340 -0.009 0.000 0.301 354 R C -0.237 175.975 176.300 -0.147 0.000 0.962 354 R CA -0.217 55.813 56.100 -0.117 0.000 0.882 354 R CB 0.761 31.021 30.300 -0.067 0.000 1.143 354 R HN 0.739 nan 8.270 nan 0.000 0.452 355 R N 3.051 123.448 120.500 -0.171 0.000 3.015 355 R HA 0.563 4.898 4.340 -0.009 0.000 0.258 355 R C -1.065 175.140 176.300 -0.159 0.000 1.172 355 R CA -0.864 55.097 56.100 -0.232 0.000 1.003 355 R CB 0.620 30.714 30.300 -0.343 0.000 1.326 355 R HN 0.330 nan 8.270 nan 0.000 0.449 356 I N 1.036 121.491 120.570 -0.191 0.000 2.447 356 I HA 0.316 4.480 4.170 -0.009 0.000 0.287 356 I C -0.918 175.140 176.117 -0.099 0.000 1.023 356 I CA -0.456 60.796 61.300 -0.080 0.000 1.083 356 I CB 1.779 39.804 38.000 0.042 0.000 1.245 356 I HN 0.686 nan 8.210 nan 0.000 0.434 357 E N 6.470 126.634 120.200 -0.059 0.000 2.114 357 E HA 0.389 4.733 4.350 -0.009 0.000 0.266 357 E C -1.150 175.470 176.600 0.033 0.000 0.896 357 E CA -0.487 55.967 56.400 0.089 0.000 0.750 357 E CB 1.780 31.558 29.700 0.130 0.000 1.121 357 E HN 0.405 nan 8.360 nan 0.000 0.413 358 V N 4.754 124.676 119.914 0.014 0.000 2.311 358 V HA 0.543 4.657 4.120 -0.009 0.000 0.275 358 V C -1.102 174.832 176.094 -0.268 0.000 1.022 358 V CA -0.660 61.574 62.300 -0.111 0.000 0.830 358 V CB 0.558 32.306 31.823 -0.125 0.000 1.012 358 V HN 0.567 nan 8.190 nan 0.000 0.452 359 R N 6.561 126.916 120.500 -0.241 0.000 2.255 359 R HA 0.771 5.105 4.340 -0.009 0.000 0.326 359 R C -0.104 176.198 176.300 0.003 0.000 0.986 359 R CA -0.110 55.851 56.100 -0.233 0.000 0.847 359 R CB 0.734 30.672 30.300 -0.605 0.000 1.111 359 R HN 0.918 nan 8.270 nan 0.000 0.452 360 F N -2.449 117.556 119.950 0.090 0.000 2.093 360 F HA 0.258 4.779 4.527 -0.010 0.000 0.443 360 F C -2.376 173.459 175.800 0.058 0.000 0.870 360 F CA -0.911 57.132 58.000 0.072 0.000 0.787 360 F CB -0.438 38.601 39.000 0.065 0.000 1.238 360 F HN 0.253 nan 8.300 nan 0.000 0.522 361 P HA 0.192 nan 4.420 nan 0.000 0.265 361 P C -1.236 176.134 177.300 0.117 0.000 1.187 361 P CA 0.766 63.948 63.100 0.136 0.000 0.766 361 P CB 0.642 32.336 31.700 -0.010 0.000 0.820 362 D N 1.850 122.301 120.400 0.084 0.000 2.619 362 D HA 0.290 4.925 4.640 -0.009 0.000 0.241 362 D C -2.151 174.186 176.300 0.061 0.000 1.087 362 D CA -2.448 51.601 54.000 0.083 0.000 0.851 362 D CB 0.622 41.472 40.800 0.085 0.000 1.474 362 D HN 0.075 nan 8.370 nan 0.000 0.478 363 P HA -0.259 nan 4.420 nan 0.000 0.222 363 P C 0.720 178.045 177.300 0.042 0.000 1.139 363 P CA 1.150 64.307 63.100 0.094 0.000 0.794 363 P CB -0.099 31.795 31.700 0.323 0.000 0.750 364 A N -1.690 121.163 122.820 0.056 0.000 2.337 364 A HA 0.498 4.812 4.320 -0.009 0.000 0.227 364 A C 1.072 178.654 177.584 -0.003 0.000 1.259 364 A CA 0.191 52.255 52.037 0.046 0.000 0.870 364 A CB -0.261 18.787 19.000 0.080 0.000 0.927 364 A HN 0.271 nan 8.150 nan 0.000 0.497 365 A N 0.606 123.383 122.820 -0.072 0.000 2.330 365 A HA 0.580 4.894 4.320 -0.009 0.000 0.329 365 A C -0.564 176.909 177.584 -0.186 0.000 1.135 365 A CA -0.939 51.043 52.037 -0.092 0.000 0.817 365 A CB 0.416 19.355 19.000 -0.102 0.000 1.269 365 A HN 0.392 nan 8.150 nan 0.000 0.469 366 N N 2.173 120.792 118.700 -0.136 0.000 2.431 366 N HA 0.217 4.951 4.740 -0.009 0.000 0.265 366 N C -2.526 172.729 175.510 -0.424 0.000 1.184 366 N CA -1.866 51.052 53.050 -0.219 0.000 0.943 366 N CB 0.171 38.612 38.487 -0.077 0.000 1.080 366 N HN 0.183 nan 8.380 nan 0.000 0.477 367 P HA -0.224 nan 4.420 nan 0.000 0.218 367 P C 0.738 177.513 177.300 -0.876 0.000 1.150 367 P CA 1.488 63.887 63.100 -1.168 0.000 0.841 367 P CB -0.041 31.146 31.700 -0.855 0.000 0.784 368 Y N -0.689 119.427 120.300 -0.306 0.000 2.034 368 Y HA -0.229 4.316 4.550 -0.009 0.000 0.269 368 Y C 2.525 178.340 175.900 -0.142 0.000 1.125 368 Y CA 0.612 58.624 58.100 -0.146 0.000 1.097 368 Y CB -1.307 37.098 38.460 -0.091 0.000 0.978 368 Y HN -0.194 nan 8.280 nan 0.000 0.480 369 L N -0.604 120.651 121.223 0.052 0.000 1.971 369 L HA -0.339 3.996 4.340 -0.009 0.000 0.215 369 L C 2.835 179.722 176.870 0.029 0.000 1.072 369 L CA 1.524 56.406 54.840 0.069 0.000 0.758 369 L CB -1.291 40.776 42.059 0.014 0.000 0.889 369 L HN 0.548 nan 8.230 nan 0.000 0.433 370 C N 0.619 119.839 119.300 -0.132 0.000 2.359 370 C HA -0.281 4.174 4.460 -0.009 0.000 0.277 370 C C 2.758 177.719 174.990 -0.049 0.000 1.192 370 C CA 1.210 60.136 59.018 -0.154 0.000 1.759 370 C CB -1.138 26.374 27.740 -0.381 0.000 2.038 370 C HN 0.432 nan 8.230 nan 0.000 0.448 371 F N 1.509 121.329 119.950 -0.216 0.000 2.043 371 F HA -0.179 4.342 4.527 -0.009 0.000 0.297 371 F C 2.749 178.488 175.800 -0.101 0.000 1.121 371 F CA 1.320 58.995 58.000 -0.540 0.000 1.199 371 F CB -1.011 37.432 39.000 -0.928 0.000 0.968 371 F HN 0.421 nan 8.300 nan 0.000 0.478 372 A N 0.724 123.655 122.820 0.186 0.000 1.859 372 A HA -0.330 3.985 4.320 -0.009 0.000 0.218 372 A C 2.366 180.126 177.584 0.294 0.000 1.242 372 A CA 2.652 54.818 52.037 0.215 0.000 0.661 372 A CB -1.588 17.485 19.000 0.122 0.000 0.842 372 A HN 0.401 nan 8.150 nan 0.000 0.455 373 A N -1.311 121.695 122.820 0.310 0.000 1.927 373 A HA -0.133 4.181 4.320 -0.009 0.000 0.220 373 A C 2.104 179.900 177.584 0.353 0.000 1.185 373 A CA 2.023 54.233 52.037 0.288 0.000 0.639 373 A CB -0.649 18.449 19.000 0.164 0.000 0.820 373 A HN 0.490 nan 8.150 nan 0.000 0.451 374 L N -0.425 121.014 121.223 0.361 0.000 1.956 374 L HA -0.190 4.145 4.340 -0.009 0.000 0.216 374 L C 2.509 179.638 176.870 0.432 0.000 1.073 374 L CA 2.007 57.108 54.840 0.435 0.000 0.762 374 L CB -1.296 41.110 42.059 0.578 0.000 0.889 374 L HN 0.511 nan 8.230 nan 0.000 0.433 375 L N -1.132 120.420 121.223 0.548 0.000 1.951 375 L HA -0.327 4.007 4.340 -0.009 0.000 0.222 375 L C 2.617 179.662 176.870 0.292 0.000 1.078 375 L CA 2.087 57.230 54.840 0.505 0.000 0.778 375 L CB -0.482 41.901 42.059 0.540 0.000 0.893 375 L HN 0.318 nan 8.230 nan 0.000 0.436 376 M N -0.462 119.297 119.600 0.265 0.000 2.146 376 M HA -0.298 4.176 4.480 -0.009 0.000 0.251 376 M C 2.248 178.706 176.300 0.264 0.000 1.083 376 M CA 2.299 57.705 55.300 0.176 0.000 1.076 376 M CB -1.570 31.106 32.600 0.127 0.000 1.332 376 M HN 0.540 nan 8.290 nan 0.000 0.400 377 A N -0.806 122.211 122.820 0.329 0.000 1.831 377 A HA 0.146 4.460 4.320 -0.009 0.000 0.213 377 A C 2.349 179.920 177.584 -0.021 0.000 1.223 377 A CA 1.758 53.922 52.037 0.212 0.000 0.604 377 A CB -1.631 17.426 19.000 0.094 0.000 0.878 377 A HN 0.476 nan 8.150 nan 0.000 0.450 378 G N 0.663 109.291 108.800 -0.285 0.000 2.873 378 G HA2 -0.403 3.552 3.960 -0.009 0.000 0.233 378 G HA3 -0.403 3.552 3.960 -0.009 0.000 0.233 378 G C 1.381 175.836 174.900 -0.741 0.000 1.124 378 G CA 2.394 46.764 45.100 -1.217 0.000 0.747 378 G HN 1.039 nan 8.290 nan 0.000 0.644 379 L N -0.216 120.890 121.223 -0.195 0.000 2.127 379 L HA 0.283 4.618 4.340 -0.009 0.000 0.203 379 L C 1.985 178.931 176.870 0.126 0.000 1.080 379 L CA 2.152 57.059 54.840 0.113 0.000 0.768 379 L CB -1.305 40.927 42.059 0.287 0.000 0.924 379 L HN 0.253 nan 8.230 nan 0.000 0.444 380 D N 0.241 120.728 120.400 0.145 0.000 2.271 380 D HA -0.144 4.490 4.640 -0.009 0.000 0.207 380 D C 2.037 178.428 176.300 0.151 0.000 0.983 380 D CA 1.577 55.680 54.000 0.172 0.000 0.878 380 D CB -0.259 40.673 40.800 0.220 0.000 0.920 380 D HN 0.460 nan 8.370 nan 0.000 0.479 381 G N 0.401 109.266 108.800 0.109 0.000 2.456 381 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.213 381 G C 1.621 176.663 174.900 0.236 0.000 1.215 381 G CA 0.414 45.593 45.100 0.131 0.000 0.805 381 G HN 0.276 nan 8.290 nan 0.000 0.537 382 I N 0.823 121.520 120.570 0.211 0.000 2.147 382 I HA -0.182 3.983 4.170 -0.009 0.000 0.245 382 I C 2.404 178.549 176.117 0.045 0.000 1.059 382 I CA 1.479 62.894 61.300 0.192 0.000 1.320 382 I CB -0.433 37.686 38.000 0.198 0.000 1.021 382 I HN 0.147 nan 8.210 nan 0.000 0.415 383 K N 1.121 121.578 120.400 0.095 0.000 2.345 383 K HA -0.127 4.188 4.320 -0.009 0.000 0.247 383 K C 0.679 177.318 176.600 0.065 0.000 0.935 383 K CA 0.449 56.780 56.287 0.073 0.000 1.019 383 K CB -0.749 31.823 32.500 0.120 0.000 1.182 383 K HN 0.456 nan 8.250 nan 0.000 0.677 384 N N 2.329 121.085 118.700 0.094 0.000 2.381 384 N HA -0.096 4.638 4.740 -0.009 0.000 0.288 384 N C 0.236 175.839 175.510 0.154 0.000 1.346 384 N CA 0.372 53.480 53.050 0.097 0.000 0.970 384 N CB 0.016 38.556 38.487 0.088 0.000 1.351 384 N HN 0.449 nan 8.380 nan 0.000 0.488 385 K N 1.778 122.284 120.400 0.176 0.000 1.783 385 K HA -0.346 3.969 4.320 -0.009 0.000 0.115 385 K C 0.085 177.006 176.600 0.535 0.000 1.071 385 K CA 1.302 57.822 56.287 0.387 0.000 0.377 385 K CB -1.055 31.588 32.500 0.239 0.000 0.613 385 K HN 0.541 nan 8.250 nan 0.000 0.922 386 I N 0.945 121.666 120.570 0.252 0.000 8.150 386 I HA -0.183 3.981 4.170 -0.009 0.000 0.126 386 I C -0.873 175.214 176.117 -0.049 0.000 1.852 386 I CA 1.650 63.009 61.300 0.097 0.000 2.037 386 I CB -0.233 37.823 38.000 0.094 0.000 3.778 386 I HN 0.744 nan 8.210 nan 0.000 0.169 387 H N 8.858 127.826 119.070 -0.170 0.000 3.096 387 H HA 0.357 4.907 4.556 -0.009 0.000 0.335 387 H C -2.151 173.095 175.328 -0.138 0.000 0.990 387 H CA -1.296 54.590 56.048 -0.270 0.000 1.393 387 H CB 1.931 31.533 29.762 -0.267 0.000 1.742 387 H HN 0.388 nan 8.280 nan 0.000 0.501 388 P HA -0.261 nan 4.420 nan 0.000 0.221 388 P C 0.887 177.970 177.300 -0.361 0.000 1.107 388 P CA 2.598 65.488 63.100 -0.351 0.000 0.986 388 P CB 0.070 31.558 31.700 -0.353 0.000 0.774 389 G N -1.313 106.996 108.800 -0.818 0.000 2.464 389 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.216 389 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.216 389 G C -0.890 173.941 174.900 -0.114 0.000 1.186 389 G CA 0.008 44.943 45.100 -0.275 0.000 1.010 389 G HN 0.417 nan 8.290 nan 0.000 0.585 390 E N 2.447 122.557 120.200 -0.151 0.000 2.280 390 E HA 0.635 4.979 4.350 -0.009 0.000 0.264 390 E C -1.628 174.580 176.600 -0.654 0.000 1.064 390 E CA -1.147 55.092 56.400 -0.268 0.000 0.900 390 E CB 1.056 30.629 29.700 -0.212 0.000 1.123 390 E HN 0.481 nan 8.360 nan 0.000 0.418 391 P HA 0.051 nan 4.420 nan 0.000 0.277 391 P C 0.218 177.220 177.300 -0.497 0.000 1.271 391 P CA -0.425 62.036 63.100 -1.066 0.000 0.795 391 P CB 0.817 32.163 31.700 -0.590 0.000 1.101 392 M N 0.646 120.032 119.600 -0.356 0.000 2.214 392 M HA -0.078 4.396 4.480 -0.009 0.000 0.257 392 M C 0.451 176.676 176.300 -0.125 0.000 1.125 392 M CA 1.922 57.107 55.300 -0.192 0.000 1.099 392 M CB -2.092 30.434 32.600 -0.123 0.000 1.209 392 M HN 0.426 nan 8.290 nan 0.000 0.448 393 D N -0.591 119.768 120.400 -0.067 0.000 2.978 393 D HA -0.175 4.460 4.640 -0.009 0.000 0.205 393 D C -0.405 175.860 176.300 -0.058 0.000 1.093 393 D CA 0.996 54.975 54.000 -0.035 0.000 1.006 393 D CB -1.030 39.757 40.800 -0.021 0.000 1.116 393 D HN 0.407 nan 8.370 nan 0.000 0.419 394 K N 0.418 120.770 120.400 -0.080 0.000 2.752 394 K HA 0.257 4.572 4.320 -0.009 0.000 0.199 394 K C -0.626 175.908 176.600 -0.112 0.000 1.069 394 K CA -0.734 55.482 56.287 -0.118 0.000 1.033 394 K CB 0.954 33.379 32.500 -0.124 0.000 1.229 394 K HN 0.032 nan 8.250 nan 0.000 0.572 395 N N 2.662 121.309 118.700 -0.088 0.000 2.359 395 N HA -0.105 4.629 4.740 -0.009 0.000 0.261 395 N C 1.371 176.895 175.510 0.023 0.000 1.267 395 N CA 0.094 53.147 53.050 0.004 0.000 0.864 395 N CB 0.441 38.988 38.487 0.100 0.000 1.063 395 N HN 0.602 nan 8.380 nan 0.000 0.474 396 L N 5.820 127.093 121.223 0.084 0.000 2.645 396 L HA -0.449 3.886 4.340 -0.009 0.000 0.241 396 L C 1.426 178.385 176.870 0.149 0.000 2.000 396 L CA 2.605 57.514 54.840 0.115 0.000 0.772 396 L CB -1.267 40.891 42.059 0.164 0.000 1.505 396 L HN 0.968 nan 8.230 nan 0.000 0.393 397 Y N 0.735 121.060 120.300 0.041 0.000 3.091 397 Y HA -0.291 4.254 4.550 -0.009 0.000 0.217 397 Y C -0.579 175.330 175.900 0.015 0.000 1.070 397 Y CA 0.400 58.517 58.100 0.029 0.000 1.389 397 Y CB -1.650 36.834 38.460 0.040 0.000 1.135 397 Y HN 0.436 nan 8.280 nan 0.000 0.684 398 D N 2.735 123.235 120.400 0.168 0.000 2.392 398 D HA 0.191 4.825 4.640 -0.009 0.000 0.228 398 D C 0.364 176.708 176.300 0.072 0.000 1.074 398 D CA -0.339 53.718 54.000 0.095 0.000 0.838 398 D CB 1.432 42.234 40.800 0.004 0.000 1.067 398 D HN 0.491 nan 8.370 nan 0.000 0.511 399 L N 4.392 125.662 121.223 0.078 0.000 4.037 399 L HA -0.249 4.085 4.340 -0.009 0.000 0.495 399 L C -1.583 175.312 176.870 0.041 0.000 1.050 399 L CA 0.139 55.008 54.840 0.050 0.000 0.670 399 L CB -0.838 41.240 42.059 0.032 0.000 1.178 399 L HN 0.277 nan 8.230 nan 0.000 0.733 400 P HA -0.360 nan 4.420 nan 0.000 0.231 400 P C -1.348 175.969 177.300 0.028 0.000 0.982 400 P CA 3.266 66.390 63.100 0.040 0.000 1.072 400 P CB -1.482 30.235 31.700 0.027 0.000 0.706 401 P HA -0.124 nan 4.420 nan 0.000 0.206 401 P C 0.700 178.007 177.300 0.011 0.000 1.085 401 P CA 0.794 63.900 63.100 0.010 0.000 0.746 401 P CB -0.498 31.206 31.700 0.007 0.000 0.586 402 E N -0.029 120.176 120.200 0.008 0.000 2.405 402 E HA -0.318 4.026 4.350 -0.009 0.000 0.240 402 E C -0.196 176.403 176.600 -0.001 0.000 1.269 402 E CA 1.004 57.407 56.400 0.005 0.000 0.716 402 E CB -1.003 28.704 29.700 0.012 0.000 1.228 402 E HN 0.353 nan 8.360 nan 0.000 0.393 403 E N -4.553 115.645 120.200 -0.003 0.000 3.760 403 E HA -0.377 3.967 4.350 -0.009 0.000 0.317 403 E C 1.076 177.671 176.600 -0.008 0.000 0.730 403 E CA 1.515 57.910 56.400 -0.008 0.000 1.106 403 E CB -1.967 27.725 29.700 -0.013 0.000 1.574 403 E HN 0.585 nan 8.360 nan 0.000 0.451 404 A N 1.388 124.208 122.820 -0.001 0.000 1.978 404 A HA -0.242 4.072 4.320 -0.009 0.000 0.220 404 A C 2.168 179.757 177.584 0.009 0.000 1.170 404 A CA 2.474 54.515 52.037 0.005 0.000 0.636 404 A CB -0.530 18.484 19.000 0.023 0.000 0.810 404 A HN 0.489 nan 8.150 nan 0.000 0.448 405 K N -0.079 120.326 120.400 0.008 0.000 2.097 405 K HA -0.098 4.216 4.320 -0.009 0.000 0.205 405 K C 1.837 178.435 176.600 -0.003 0.000 1.050 405 K CA 1.444 57.734 56.287 0.005 0.000 0.938 405 K CB -0.264 32.238 32.500 0.003 0.000 0.718 405 K HN 0.432 nan 8.250 nan 0.000 0.442 406 E N 1.191 121.387 120.200 -0.007 0.000 2.072 406 E HA -0.139 4.206 4.350 -0.009 0.000 0.191 406 E C 0.550 177.140 176.600 -0.017 0.000 0.985 406 E CA 0.254 56.647 56.400 -0.013 0.000 0.801 406 E CB 0.003 29.694 29.700 -0.015 0.000 0.750 406 E HN 0.310 nan 8.360 nan 0.000 0.452 407 I N 3.161 123.721 120.570 -0.017 0.000 2.989 407 I HA -0.102 4.062 4.170 -0.009 0.000 0.311 407 I C -2.053 174.053 176.117 -0.019 0.000 1.221 407 I CA -0.988 60.300 61.300 -0.021 0.000 1.449 407 I CB 0.064 38.054 38.000 -0.015 0.000 1.325 407 I HN -0.042 nan 8.210 nan 0.000 0.557 408 P HA 0.052 nan 4.420 nan 0.000 0.263 408 P C -0.856 176.432 177.300 -0.021 0.000 1.195 408 P CA 0.134 63.218 63.100 -0.027 0.000 0.762 408 P CB 0.397 32.077 31.700 -0.034 0.000 0.799 409 Q N 1.551 121.336 119.800 -0.025 0.000 2.348 409 Q HA 0.237 4.571 4.340 -0.009 0.000 0.271 409 Q C 0.313 176.282 176.000 -0.051 0.000 1.067 409 Q CA -0.930 54.859 55.803 -0.024 0.000 0.839 409 Q CB 2.042 30.774 28.738 -0.010 0.000 1.354 409 Q HN 0.107 nan 8.270 nan 0.000 0.447 410 V N 1.795 121.669 119.914 -0.066 0.000 3.488 410 V HA -0.066 4.049 4.120 -0.009 0.000 0.286 410 V C 0.814 176.844 176.094 -0.108 0.000 1.206 410 V CA 1.561 63.764 62.300 -0.162 0.000 1.238 410 V CB -1.728 29.969 31.823 -0.210 0.000 1.004 410 V HN 0.940 nan 8.190 nan 0.000 0.445 411 A N -0.328 122.459 122.820 -0.055 0.000 2.816 411 A HA -0.174 4.140 4.320 -0.009 0.000 0.270 411 A C 1.206 178.795 177.584 0.009 0.000 1.413 411 A CA 0.649 52.670 52.037 -0.027 0.000 0.866 411 A CB -2.273 16.714 19.000 -0.021 0.000 1.032 411 A HN 1.612 nan 8.150 nan 0.000 0.642 412 G N -0.700 108.131 108.800 0.052 0.000 2.115 412 G HA2 0.475 4.430 3.960 -0.009 0.000 0.244 412 G HA3 0.475 4.430 3.960 -0.009 0.000 0.244 412 G C 0.458 175.243 174.900 -0.192 0.000 1.105 412 G CA 1.115 46.284 45.100 0.116 0.000 0.893 412 G HN 2.104 nan 8.290 nan 0.000 0.443 413 S N 1.417 116.646 115.700 -0.786 0.000 3.573 413 S HA -0.171 4.293 4.470 -0.009 0.000 0.853 413 S C 0.954 174.966 174.600 -0.980 0.000 0.417 413 S CA 0.031 57.651 58.200 -0.967 0.000 1.418 413 S CB -1.560 61.431 63.200 -0.348 0.000 0.841 413 S HN 1.054 nan 8.310 nan 0.000 1.109 414 L N 1.843 122.333 121.223 -1.223 0.000 2.199 414 L HA -0.405 3.929 4.340 -0.009 0.000 0.248 414 L C 2.577 179.316 176.870 -0.217 0.000 1.116 414 L CA 2.873 57.457 54.840 -0.428 0.000 0.843 414 L CB -0.507 41.530 42.059 -0.038 0.000 0.961 414 L HN 0.979 nan 8.230 nan 0.000 0.441 415 E N -0.410 119.699 120.200 -0.152 0.000 2.246 415 E HA -0.423 3.921 4.350 -0.009 0.000 0.232 415 E C 1.830 178.377 176.600 -0.089 0.000 1.087 415 E CA 2.586 58.930 56.400 -0.093 0.000 0.964 415 E CB -0.427 29.222 29.700 -0.086 0.000 0.827 415 E HN 0.623 nan 8.360 nan 0.000 0.476 416 E N -0.314 119.808 120.200 -0.130 0.000 2.048 416 E HA -0.315 4.029 4.350 -0.009 0.000 0.202 416 E C 2.007 178.566 176.600 -0.067 0.000 1.021 416 E CA 1.807 58.145 56.400 -0.105 0.000 0.825 416 E CB -0.445 29.171 29.700 -0.139 0.000 0.756 416 E HN 0.430 nan 8.360 nan 0.000 0.454 417 A N 1.277 124.043 122.820 -0.091 0.000 1.883 417 A HA -0.204 4.111 4.320 -0.009 0.000 0.217 417 A C 2.325 179.941 177.584 0.053 0.000 1.186 417 A CA 1.510 53.556 52.037 0.015 0.000 0.624 417 A CB -0.869 18.196 19.000 0.107 0.000 0.822 417 A HN 0.424 nan 8.150 nan 0.000 0.444 418 L N -0.575 120.669 121.223 0.035 0.000 1.997 418 L HA -0.310 4.024 4.340 -0.009 0.000 0.216 418 L C 2.384 179.281 176.870 0.045 0.000 1.074 418 L CA 2.541 57.413 54.840 0.053 0.000 0.763 418 L CB -1.229 40.839 42.059 0.015 0.000 0.890 418 L HN 0.496 nan 8.230 nan 0.000 0.434 419 N N -0.243 118.467 118.700 0.017 0.000 2.005 419 N HA -0.218 4.517 4.740 -0.009 0.000 0.199 419 N C 1.828 177.357 175.510 0.033 0.000 1.054 419 N CA 1.997 55.056 53.050 0.016 0.000 0.864 419 N CB -0.480 38.004 38.487 -0.005 0.000 1.063 419 N HN 0.399 nan 8.380 nan 0.000 0.428 420 A N 1.174 124.013 122.820 0.033 0.000 1.887 420 A HA -0.305 4.009 4.320 -0.009 0.000 0.225 420 A C 2.220 179.851 177.584 0.078 0.000 1.464 420 A CA 2.299 54.367 52.037 0.052 0.000 0.717 420 A CB -1.461 17.573 19.000 0.056 0.000 0.848 420 A HN 0.439 nan 8.150 nan 0.000 0.477 421 L N -0.832 120.442 121.223 0.086 0.000 2.051 421 L HA -0.291 4.043 4.340 -0.009 0.000 0.214 421 L C 2.325 179.226 176.870 0.051 0.000 1.076 421 L CA 2.639 57.525 54.840 0.078 0.000 0.758 421 L CB -0.477 41.626 42.059 0.074 0.000 0.890 421 L HN 0.634 nan 8.230 nan 0.000 0.433 422 D N -0.661 119.769 120.400 0.050 0.000 2.158 422 D HA -0.214 4.420 4.640 -0.009 0.000 0.197 422 D C 1.904 178.226 176.300 0.037 0.000 0.995 422 D CA 1.564 55.587 54.000 0.037 0.000 0.846 422 D CB 0.114 40.932 40.800 0.031 0.000 0.941 422 D HN 0.252 nan 8.370 nan 0.000 0.456 423 L N 0.214 121.467 121.223 0.050 0.000 2.145 423 L HA 0.072 4.406 4.340 -0.009 0.000 0.201 423 L C 2.081 179.004 176.870 0.089 0.000 1.075 423 L CA 1.030 55.905 54.840 0.058 0.000 0.773 423 L CB -0.890 41.200 42.059 0.052 0.000 0.936 423 L HN -0.029 nan 8.230 nan 0.000 0.451 424 D N -0.296 120.183 120.400 0.132 0.000 2.221 424 D HA -0.169 4.465 4.640 -0.009 0.000 0.204 424 D C 1.738 178.152 176.300 0.190 0.000 0.982 424 D CA 0.286 54.430 54.000 0.240 0.000 0.857 424 D CB 0.202 41.218 40.800 0.359 0.000 0.934 424 D HN 0.022 nan 8.370 nan 0.000 0.475 425 R N 0.653 121.175 120.500 0.037 0.000 2.373 425 R HA -0.296 4.038 4.340 -0.009 0.000 0.175 425 R C 1.740 177.933 176.300 -0.178 0.000 0.903 425 R CA 1.737 57.785 56.100 -0.086 0.000 0.256 425 R CB -1.556 28.731 30.300 -0.021 0.000 0.628 425 R HN 0.302 nan 8.270 nan 0.000 0.234 426 E N -0.220 119.960 120.200 -0.033 0.000 2.223 426 E HA -0.250 4.094 4.350 -0.009 0.000 0.249 426 E C 1.833 178.368 176.600 -0.109 0.000 1.008 426 E CA 2.177 58.574 56.400 -0.006 0.000 0.975 426 E CB -1.122 28.648 29.700 0.116 0.000 0.901 426 E HN 0.610 nan 8.360 nan 0.000 0.537 427 F N 0.091 119.961 119.950 -0.133 0.000 2.304 427 F HA -0.216 4.306 4.527 -0.010 0.000 0.301 427 F C 1.866 177.571 175.800 -0.159 0.000 1.052 427 F CA 0.824 58.713 58.000 -0.185 0.000 1.389 427 F CB -0.247 38.484 39.000 -0.447 0.000 1.081 427 F HN 0.027 nan 8.300 nan 0.000 0.538 428 L N 0.914 121.375 121.223 -1.271 0.000 2.062 428 L HA 0.037 4.371 4.340 -0.009 0.000 0.202 428 L C 2.575 179.303 176.870 -0.237 0.000 1.079 428 L CA 1.442 55.738 54.840 -0.907 0.000 0.755 428 L CB -1.599 39.744 42.059 -1.194 0.000 0.913 428 L HN 0.122 nan 8.230 nan 0.000 0.445 429 K N -0.019 120.258 120.400 -0.205 0.000 2.242 429 K HA -0.146 4.168 4.320 -0.009 0.000 0.206 429 K C 0.682 177.257 176.600 -0.042 0.000 1.045 429 K CA 0.957 57.211 56.287 -0.054 0.000 0.930 429 K CB -0.198 32.264 32.500 -0.065 0.000 0.726 429 K HN 0.335 nan 8.250 nan 0.000 0.462 430 A N -0.061 122.707 122.820 -0.087 0.000 2.438 430 A HA 0.420 4.735 4.320 -0.009 0.000 0.280 430 A C 0.990 178.513 177.584 -0.103 0.000 1.160 430 A CA 0.484 52.496 52.037 -0.042 0.000 0.821 430 A CB -0.226 18.767 19.000 -0.012 0.000 1.101 430 A HN 0.513 nan 8.150 nan 0.000 0.515 431 G N 1.263 110.102 108.800 0.065 0.000 2.391 431 G HA2 0.216 4.170 3.960 -0.009 0.000 0.204 431 G HA3 0.216 4.170 3.960 -0.009 0.000 0.204 431 G C 1.416 176.381 174.900 0.110 0.000 1.012 431 G CA 0.854 46.078 45.100 0.207 0.000 0.651 431 G HN 2.556 nan 8.290 nan 0.000 0.494 432 G N -1.389 107.415 108.800 0.006 0.000 2.278 432 G HA2 0.093 4.047 3.960 -0.009 0.000 0.210 432 G HA3 0.093 4.047 3.960 -0.009 0.000 0.210 432 G C 1.079 175.934 174.900 -0.075 0.000 1.000 432 G CA 1.150 46.247 45.100 -0.006 0.000 0.635 432 G HN 2.068 nan 8.290 nan 0.000 0.495 433 V N 1.658 121.494 119.914 -0.131 0.000 2.415 433 V HA 0.536 4.651 4.120 -0.009 0.000 0.252 433 V C -0.147 175.785 176.094 -0.269 0.000 1.043 433 V CA 0.736 62.864 62.300 -0.286 0.000 1.149 433 V CB -1.671 29.984 31.823 -0.280 0.000 1.143 433 V HN 1.082 nan 8.190 nan 0.000 0.478 434 F N 2.813 122.690 119.950 -0.121 0.000 2.164 434 F HA -0.091 4.430 4.527 -0.010 0.000 0.530 434 F C 0.305 176.049 175.800 -0.093 0.000 1.300 434 F CA 0.291 58.215 58.000 -0.127 0.000 1.698 434 F CB -1.313 37.565 39.000 -0.202 0.000 2.723 434 F HN 0.520 nan 8.300 nan 0.000 0.722 435 T N 2.739 117.372 114.554 0.131 0.000 2.874 435 T HA 0.243 4.588 4.350 -0.009 0.000 0.281 435 T C 1.010 175.766 174.700 0.093 0.000 0.994 435 T CA -0.499 61.651 62.100 0.084 0.000 1.015 435 T CB 1.348 70.254 68.868 0.063 0.000 1.028 435 T HN 0.451 nan 8.240 nan 0.000 0.523 436 D N 0.730 121.166 120.400 0.060 0.000 2.087 436 D HA -0.118 4.516 4.640 -0.009 0.000 0.192 436 D C 2.040 178.376 176.300 0.060 0.000 0.993 436 D CA 1.177 55.205 54.000 0.047 0.000 0.828 436 D CB -0.050 40.772 40.800 0.038 0.000 0.968 436 D HN 0.489 nan 8.370 nan 0.000 0.448 437 E N 0.916 121.155 120.200 0.065 0.000 2.081 437 E HA -0.321 4.023 4.350 -0.009 0.000 0.235 437 E C 2.044 178.697 176.600 0.089 0.000 1.043 437 E CA 1.382 57.823 56.400 0.069 0.000 0.924 437 E CB -1.051 28.693 29.700 0.073 0.000 0.821 437 E HN 0.233 nan 8.360 nan 0.000 0.517 438 A N 1.983 124.867 122.820 0.106 0.000 1.883 438 A HA -0.329 3.985 4.320 -0.009 0.000 0.232 438 A C 2.320 180.013 177.584 0.182 0.000 1.671 438 A CA 2.819 54.948 52.037 0.152 0.000 0.748 438 A CB -1.206 17.915 19.000 0.201 0.000 0.850 438 A HN 0.355 nan 8.150 nan 0.000 0.488 439 I N -0.313 120.347 120.570 0.150 0.000 2.068 439 I HA -0.301 3.863 4.170 -0.009 0.000 0.238 439 I C 2.187 178.379 176.117 0.125 0.000 1.046 439 I CA 2.437 63.780 61.300 0.071 0.000 1.306 439 I CB -1.689 36.301 38.000 -0.016 0.000 1.023 439 I HN 0.411 nan 8.210 nan 0.000 0.399 440 D N 0.997 121.449 120.400 0.087 0.000 2.157 440 D HA -0.192 4.442 4.640 -0.009 0.000 0.197 440 D C 2.176 178.523 176.300 0.078 0.000 0.995 440 D CA 1.902 55.944 54.000 0.070 0.000 0.860 440 D CB -0.590 40.240 40.800 0.050 0.000 1.016 440 D HN 0.337 nan 8.370 nan 0.000 0.452 441 A N 0.334 123.196 122.820 0.070 0.000 1.906 441 A HA -0.336 3.978 4.320 -0.009 0.000 0.222 441 A C 2.241 179.866 177.584 0.068 0.000 1.282 441 A CA 2.553 54.620 52.037 0.049 0.000 0.675 441 A CB -1.618 17.408 19.000 0.044 0.000 0.838 441 A HN 0.473 nan 8.150 nan 0.000 0.469 442 Y N 0.652 120.963 120.300 0.019 0.000 1.974 442 Y HA -0.335 4.209 4.550 -0.009 0.000 0.255 442 Y C 2.245 178.154 175.900 0.016 0.000 1.125 442 Y CA 2.195 60.310 58.100 0.026 0.000 1.085 442 Y CB -0.391 38.093 38.460 0.041 0.000 0.957 442 Y HN 0.341 nan 8.280 nan 0.000 0.484 443 I N 0.632 121.254 120.570 0.087 0.000 2.345 443 I HA -0.517 3.647 4.170 -0.009 0.000 0.228 443 I C 2.689 178.728 176.117 -0.130 0.000 0.960 443 I CA 2.133 63.414 61.300 -0.032 0.000 1.262 443 I CB -2.047 35.987 38.000 0.057 0.000 0.969 443 I HN 0.552 nan 8.210 nan 0.000 0.385 444 A N 0.440 123.225 122.820 -0.059 0.000 2.001 444 A HA -0.266 4.049 4.320 -0.009 0.000 0.224 444 A C 2.392 179.923 177.584 -0.088 0.000 1.203 444 A CA 2.277 54.281 52.037 -0.054 0.000 0.667 444 A CB -0.968 18.016 19.000 -0.026 0.000 0.823 444 A HN 0.514 nan 8.150 nan 0.000 0.473 445 L N -1.797 119.341 121.223 -0.142 0.000 2.004 445 L HA -0.128 4.207 4.340 -0.009 0.000 0.205 445 L C 2.795 179.561 176.870 -0.173 0.000 1.089 445 L CA 1.065 55.812 54.840 -0.155 0.000 0.756 445 L CB -0.459 41.487 42.059 -0.188 0.000 0.900 445 L HN 0.264 nan 8.230 nan 0.000 0.440 446 R N 0.064 120.391 120.500 -0.289 0.000 2.153 446 R HA -0.244 4.090 4.340 -0.009 0.000 0.252 446 R C 2.048 178.276 176.300 -0.119 0.000 1.158 446 R CA 1.214 57.182 56.100 -0.220 0.000 0.975 446 R CB -1.310 28.811 30.300 -0.298 0.000 0.871 446 R HN 0.219 nan 8.270 nan 0.000 0.450 447 R N 1.307 121.739 120.500 -0.114 0.000 2.113 447 R HA -0.130 4.205 4.340 -0.009 0.000 0.231 447 R C 2.109 178.378 176.300 -0.052 0.000 1.129 447 R CA 2.030 58.091 56.100 -0.066 0.000 0.915 447 R CB -0.750 29.518 30.300 -0.053 0.000 0.837 447 R HN 0.484 nan 8.270 nan 0.000 0.430 448 E N 0.178 120.347 120.200 -0.051 0.000 2.082 448 E HA -0.302 4.043 4.350 -0.009 0.000 0.215 448 E C 1.859 178.440 176.600 -0.031 0.000 1.048 448 E CA 2.231 58.609 56.400 -0.036 0.000 0.869 448 E CB -0.308 29.372 29.700 -0.035 0.000 0.773 448 E HN 0.550 nan 8.360 nan 0.000 0.466 449 E N 0.779 120.958 120.200 -0.036 0.000 2.048 449 E HA -0.291 4.053 4.350 -0.009 0.000 0.202 449 E C 2.017 178.605 176.600 -0.019 0.000 1.021 449 E CA 1.639 58.024 56.400 -0.025 0.000 0.825 449 E CB -0.405 29.280 29.700 -0.025 0.000 0.756 449 E HN 0.304 nan 8.360 nan 0.000 0.454 450 D N 1.109 121.496 120.400 -0.022 0.000 2.170 450 D HA -0.229 4.405 4.640 -0.009 0.000 0.193 450 D C 1.504 177.793 176.300 -0.018 0.000 1.004 450 D CA 1.981 55.970 54.000 -0.018 0.000 0.860 450 D CB -0.051 40.734 40.800 -0.026 0.000 0.931 450 D HN 0.085 nan 8.370 nan 0.000 0.448 451 D N -0.737 119.651 120.400 -0.020 0.000 2.077 451 D HA -0.149 4.486 4.640 -0.009 0.000 0.197 451 D C 2.053 178.346 176.300 -0.011 0.000 0.983 451 D CA 1.215 55.205 54.000 -0.016 0.000 0.841 451 D CB -0.617 40.173 40.800 -0.017 0.000 0.992 451 D HN 0.157 nan 8.370 nan 0.000 0.450 452 R N 1.032 121.526 120.500 -0.010 0.000 2.159 452 R HA -0.201 4.133 4.340 -0.009 0.000 0.252 452 R C 1.998 178.295 176.300 -0.005 0.000 1.144 452 R CA 1.709 57.806 56.100 -0.006 0.000 0.961 452 R CB -0.916 29.381 30.300 -0.006 0.000 0.877 452 R HN 0.103 nan 8.270 nan 0.000 0.444 453 V N 1.054 120.963 119.914 -0.008 0.000 2.255 453 V HA -0.300 3.814 4.120 -0.009 0.000 0.247 453 V C 2.455 178.550 176.094 0.002 0.000 1.051 453 V CA 2.540 64.838 62.300 -0.004 0.000 1.018 453 V CB -0.635 31.187 31.823 -0.002 0.000 0.641 453 V HN 0.577 nan 8.190 nan 0.000 0.445 454 R N 0.187 120.685 120.500 -0.003 0.000 2.115 454 R HA 0.007 4.341 4.340 -0.009 0.000 0.226 454 R C 1.927 178.225 176.300 -0.003 0.000 1.100 454 R CA 1.367 57.465 56.100 -0.004 0.000 0.980 454 R CB -0.927 29.364 30.300 -0.015 0.000 0.875 454 R HN 0.365 nan 8.270 nan 0.000 0.445 455 M N 1.115 120.713 119.600 -0.003 0.000 2.213 455 M HA -0.024 4.450 4.480 -0.009 0.000 0.263 455 M C 0.117 176.422 176.300 0.009 0.000 1.062 455 M CA 1.246 56.546 55.300 0.000 0.000 1.105 455 M CB -0.196 32.405 32.600 0.001 0.000 1.385 455 M HN 0.031 nan 8.290 nan 0.000 0.417 456 T N 3.198 117.759 114.554 0.012 0.000 2.752 456 T HA 0.219 4.564 4.350 -0.009 0.000 0.295 456 T C -2.213 172.505 174.700 0.029 0.000 0.923 456 T CA -1.124 60.990 62.100 0.023 0.000 1.112 456 T CB 0.153 69.031 68.868 0.017 0.000 0.884 456 T HN 0.101 nan 8.240 nan 0.000 0.525 457 P HA 0.111 nan 4.420 nan 0.000 0.271 457 P C -0.658 176.684 177.300 0.070 0.000 1.216 457 P CA -0.287 62.822 63.100 0.016 0.000 0.776 457 P CB 0.457 32.139 31.700 -0.031 0.000 0.881 458 H N 3.949 122.985 119.070 -0.057 0.000 2.489 458 H HA 0.193 4.744 4.556 -0.009 0.000 0.322 458 H C -1.337 173.995 175.328 0.006 0.000 1.091 458 H CA -1.917 54.118 56.048 -0.023 0.000 1.291 458 H CB 1.114 30.845 29.762 -0.052 0.000 1.436 458 H HN 0.231 nan 8.280 nan 0.000 0.480 459 P HA -0.305 nan 4.420 nan 0.000 0.218 459 P C 1.605 179.137 177.300 0.386 0.000 1.165 459 P CA 1.225 64.540 63.100 0.358 0.000 0.922 459 P CB 0.112 31.906 31.700 0.155 0.000 0.794 460 V N -0.114 120.088 119.914 0.480 0.000 2.282 460 V HA -0.297 3.817 4.120 -0.009 0.000 0.249 460 V C 2.387 178.483 176.094 0.003 0.000 1.057 460 V CA 2.118 64.485 62.300 0.112 0.000 1.032 460 V CB -1.304 30.439 31.823 -0.132 0.000 0.645 460 V HN 0.191 nan 8.190 nan 0.000 0.447 461 E N -0.736 119.420 120.200 -0.073 0.000 2.169 461 E HA -0.286 4.059 4.350 -0.009 0.000 0.202 461 E C 1.979 178.488 176.600 -0.151 0.000 1.016 461 E CA 2.040 58.355 56.400 -0.143 0.000 0.817 461 E CB -0.302 29.269 29.700 -0.214 0.000 0.736 461 E HN 0.681 nan 8.360 nan 0.000 0.462 462 F N 0.960 120.962 119.950 0.087 0.000 2.134 462 F HA -0.174 4.348 4.527 -0.008 0.000 0.299 462 F C 2.517 178.326 175.800 0.014 0.000 1.097 462 F CA 0.807 58.862 58.000 0.092 0.000 1.264 462 F CB -0.094 38.929 39.000 0.038 0.000 1.001 462 F HN -0.040 nan 8.300 nan 0.000 0.479 463 E N 0.794 121.081 120.200 0.144 0.000 2.045 463 E HA -0.269 4.076 4.350 -0.009 0.000 0.212 463 E C 2.315 178.866 176.600 -0.083 0.000 1.039 463 E CA 2.228 58.641 56.400 0.022 0.000 0.860 463 E CB -0.725 28.968 29.700 -0.012 0.000 0.776 463 E HN 0.456 nan 8.360 nan 0.000 0.467 464 L N -2.009 119.085 121.223 -0.215 0.000 2.102 464 L HA -0.024 4.310 4.340 -0.009 0.000 0.202 464 L C 2.207 178.476 176.870 -1.002 0.000 1.076 464 L CA 1.342 55.828 54.840 -0.590 0.000 0.761 464 L CB -0.991 40.720 42.059 -0.581 0.000 0.921 464 L HN 0.023 nan 8.230 nan 0.000 0.444 465 Y N -0.861 119.462 120.300 0.038 0.000 2.523 465 Y HA -0.007 4.538 4.550 -0.009 0.000 0.279 465 Y C 2.441 178.404 175.900 0.104 0.000 1.139 465 Y CA -0.079 58.041 58.100 0.034 0.000 1.296 465 Y CB -0.769 37.668 38.460 -0.039 0.000 1.045 465 Y HN 0.146 nan 8.280 nan 0.000 0.538 466 Y N 0.585 120.946 120.300 0.102 0.000 2.026 466 Y HA -0.263 4.282 4.550 -0.008 0.000 0.253 466 Y C 1.820 177.794 175.900 0.123 0.000 1.098 466 Y CA 1.940 60.144 58.100 0.173 0.000 1.074 466 Y CB -0.561 38.030 38.460 0.220 0.000 0.971 466 Y HN -0.197 nan 8.280 nan 0.000 0.482 467 S N 1.021 116.926 115.700 0.341 0.000 4.027 467 S HA 0.172 4.637 4.470 -0.009 0.000 0.188 467 S C -0.232 174.416 174.600 0.079 0.000 1.230 467 S CA 0.024 58.321 58.200 0.161 0.000 0.920 467 S CB -1.298 62.036 63.200 0.224 0.000 1.577 467 S HN 0.334 nan 8.310 nan 0.000 0.445 468 V N 0.000 119.936 119.914 0.037 0.000 2.409 468 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 468 V CA 0.000 62.342 62.300 0.070 0.000 1.235 468 V CB 0.000 31.901 31.823 0.130 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556